N-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-2-{2-[(4-phenylpiperazin-1-yl)methyl]-4-(pyrimidin-2-yl)phenoxy}acetamide

• ChemBase ID: 523948
• Molecular Formular: C31H35N5O2
• Molecular Mass: 509.6419
• Monoisotopic Mass: 509.27907539
• SMILES: c1(cc(c2ncccn2)ccc1OCC(=O)NC[C@@H]1[C@H]2C=C[C@H](C2)C1)CN1CCN(CC1)c1ccccc1
• Canonical SMILES: O=C(COc1ccc(cc1CN1CCN(CC1)c1ccccc1)c1ncccn1)NC[C@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C31H35N5O2/c37-30(34-20-26-18-23-7-8-24(26)17-23)22-38-29-10-9-25(31-32-11-4-12-33-31)19-27(29)21-35-13-15-36(16-14-35)28-5-2-1-3-6-28/h1-12,19,23-24,26H,13-18,20-22H2,(H,34,37)/t23-,24+,26-/m1/s1
• InChIKey: IWGUUFPIXKMTPA-RMTZWNOUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-2-{2-[(4-phenylpiperazin-1-yl)methyl]-4-(pyrimidin-2-yl)phenoxy}acetamide
• IUPAC Traditional name: N-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-2-{2-[(4-phenylpiperazin-1-yl)methyl]-4-(pyrimidin-2-yl)phenoxy}acetamide
• Synonyms: N-[(1R*,2S*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-2-[2-[(4-phenyl-1-piperazinyl)methyl]-4-(2-pyrimidinyl)phenoxy]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.015081
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.4230843
• LogD (pH = 7.4): 4.0412917
• Log P: 4.3663454
• Molar Refractivity: 162.047 cm^3
• Polarizability: 58.166485 Å^3
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.68
• LOG S: -5.97
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 9