N-({1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidin-3-yl}methyl)-4-phenylbenzamide

• ChemBase编号: 688633
• 分子式: C27H30N2O3
• 平均质量: 430.5387
• 单一同位素质量: 430.22564283
• SMILES: C(=O)(NCC1CN(Cc2cc(c(cc2)OC)O)CCC1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: COc1ccc(cc1O)CN1CCCC(C1)CNC(=O)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C27H30N2O3/c1-32-26-14-9-20(16-25(26)30)18-29-15-5-6-21(19-29)17-28-27(31)24-12-10-23(11-13-24)22-7-3-2-4-8-22/h2-4,7-14,16,21,30H,5-6,15,17-19H2,1H3,(H,28,31)
• InChIKey: CWCSLTBHBFABBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidin-3-yl}methyl)-4-phenylbenzamide
• IUPAC传统名: N-({1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidin-3-yl}methyl)-4-phenylbenzamide
• 别名: N-{[1-(3-hydroxy-4-methoxybenzyl)-3-piperidinyl]methyl}-4-biphenylcarboxamide

理论计算性质

JChem

• Acid pKa: 9.870699
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0500767
• LogD (pH = 7.4): 3.8063285
• Log P: 4.3811054
• 摩尔折射率: 128.3963 cm^3
• 极化性: 50.55042 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.4
• LOG S: -5.39
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6