N-(2H-1,3-benzodioxol-5-ylmethyl)-2-{2-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)methyl]-4-(pyrimidin-2-yl)phenoxy}acetamide

• ChemBase ID: 733275
• Molecular Formular: C32H30N4O4
• Molecular Mass: 534.605
• Monoisotopic Mass: 534.22670546
• SMILES: c1(cc(c2ncccn2)ccc1OCC(=O)NCc1cc2c(OCO2)cc1)CN1CC=C(CC1)c1ccccc1
• Canonical SMILES: O=C(NCc1ccc2c(c1)OCO2)COc1ccc(cc1CN1CCC(=CC1)c1ccccc1)c1ncccn1
• InChI: InChI=1S/C32H30N4O4/c37-31(35-19-23-7-9-29-30(17-23)40-22-39-29)21-38-28-10-8-26(32-33-13-4-14-34-32)18-27(28)20-36-15-11-25(12-16-36)24-5-2-1-3-6-24/h1-11,13-14,17-18H,12,15-16,19-22H2,(H,35,37)
• InChIKey: HBCUPNOUSLGSPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-2-{2-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)methyl]-4-(pyrimidin-2-yl)phenoxy}acetamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-2-{2-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-4-(pyrimidin-2-yl)phenoxy}acetamide
• Synonyms: N-(1,3-benzodioxol-5-ylmethyl)-2-[2-[(4-phenyl-3,6-dihydro-1(2H)-pyridinyl)methyl]-4-(2-pyrimidinyl)phenoxy]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.75137
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.352233
• LogD (pH = 7.4): 4.12696
• Log P: 4.8268676
• Molar Refractivity: 163.8039 cm^3
• Polarizability: 59.55031 Å^3
• Polar Surface Area: 85.81 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 4.36
• LOG S: -5.7
• Polar Surface Area: 85.81 Å^2
• Rotatable Bonds: 9