4-(4-{[3-(furan-2-yl)-3-phenylpropyl]amino}piperidin-1-yl)-N-(pyridin-3-ylmethyl)benzamide

• ChemBase ID: 355575
• Molecular Formular: C31H34N4O2
• Molecular Mass: 494.62726
• Monoisotopic Mass: 494.26817635
• SMILES: N1(c2ccc(C(=O)NCc3cnccc3)cc2)CCC(CC1)NCCC(c1occc1)c1ccccc1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)NCCC(c1ccco1)c1ccccc1)NCc1cccnc1
• InChI: InChI=1S/C31H34N4O2/c36-31(34-23-24-6-4-17-32-22-24)26-10-12-28(13-11-26)35-19-15-27(16-20-35)33-18-14-29(30-9-5-21-37-30)25-7-2-1-3-8-25/h1-13,17,21-22,27,29,33H,14-16,18-20,23H2,(H,34,36)
• InChIKey: CLPJENQMYAPHEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-{[3-(furan-2-yl)-3-phenylpropyl]amino}piperidin-1-yl)-N-(pyridin-3-ylmethyl)benzamide
• IUPAC Traditional name: 4-(4-{[3-(furan-2-yl)-3-phenylpropyl]amino}piperidin-1-yl)-N-(pyridin-3-ylmethyl)benzamide
• Synonyms: 4-(4-{[3-(2-furyl)-3-phenylpropyl]amino}-1-piperidinyl)-N-(3-pyridinylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.607462
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8674327
• LogD (pH = 7.4): 1.5120289
• Log P: 4.166984
• Molar Refractivity: 148.1539 cm^3
• Polarizability: 56.34973 Å^3
• Polar Surface Area: 70.4 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.13
• LOG S: -7.26
• Polar Surface Area: 70.4 Å^2
• Rotatable Bonds: 10