N-(1-{1-[(2-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl}-2-(3-methoxyphenyl)ethyl)-N-methylfuran-2-carboxamide

• ChemBase ID: 386652
• Molecular Formular: C28H34N2O5
• Molecular Mass: 478.57996
• Monoisotopic Mass: 478.2467722
• SMILES: C(=O)(N(C(Cc1cc(OC)ccc1)C1CCN(Cc2c(c(OC)ccc2)O)CC1)C)c1occc1
• Canonical SMILES: COc1cccc(c1)CC(N(C(=O)c1ccco1)C)C1CCN(CC1)Cc1cccc(c1O)OC
• InChI: InChI=1S/C28H34N2O5/c1-29(28(32)26-11-6-16-35-26)24(18-20-7-4-9-23(17-20)33-2)21-12-14-30(15-13-21)19-22-8-5-10-25(34-3)27(22)31/h4-11,16-17,21,24,31H,12-15,18-19H2,1-3H3
• InChIKey: ZEFCCPWJCIIJNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{1-[(2-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl}-2-(3-methoxyphenyl)ethyl)-N-methylfuran-2-carboxamide
• IUPAC Traditional name: N-(1-{1-[(2-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl}-2-(3-methoxyphenyl)ethyl)-N-methylfuran-2-carboxamide
• Synonyms: N-[1-[1-(2-hydroxy-3-methoxybenzyl)-4-piperidinyl]-2-(3-methoxyphenyl)ethyl]-N-methyl-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.377947
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8166837
• LogD (pH = 7.4): 2.3969953
• Log P: 3.2738326
• Molar Refractivity: 136.1475 cm^3
• Polarizability: 52.23059 Å^3
• Polar Surface Area: 75.38 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.17
• LOG S: -4.34
• Polar Surface Area: 75.38 Å^2
• Rotatable Bonds: 7