N-[3-(3-fluorophenyl)phenyl]-1-[(2-hydroxy-6-methoxyphenyl)methyl]piperidine-4-carboxamide

• ChemBase编号: 560003
• 分子式: C26H27FN2O3
• 平均质量: 434.5025832
• 单一同位素质量: 434.20057095
• SMILES: c1(CN2CCC(C(=O)Nc3cc(c4cc(F)ccc4)ccc3)CC2)c(O)cccc1OC
• Canonical SMILES: COc1cccc(c1CN1CCC(CC1)C(=O)Nc1cccc(c1)c1cccc(c1)F)O
• InChI: InChI=1S/C26H27FN2O3/c1-32-25-10-4-9-24(30)23(25)17-29-13-11-18(12-14-29)26(31)28-22-8-3-6-20(16-22)19-5-2-7-21(27)15-19/h2-10,15-16,18,30H,11-14,17H2,1H3,(H,28,31)
• InChIKey: HTVOPHQXUKZXCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3-fluorophenyl)phenyl]-1-[(2-hydroxy-6-methoxyphenyl)methyl]piperidine-4-carboxamide
• IUPAC传统名: N-[3-(3-fluorophenyl)phenyl]-1-[(2-hydroxy-6-methoxyphenyl)methyl]piperidine-4-carboxamide
• 别名: N-(3'-fluoro-3-biphenylyl)-1-(2-hydroxy-6-methoxybenzyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 8.1898575
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6840994
• LogD (pH = 7.4): 3.3238232
• Log P: 3.9692557
• 摩尔折射率: 125.0566 cm^3
• 极化性: 48.52322 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.47
• LOG S: -5.4
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5