3-chloro-N-({4-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)-N-(pyridin-2-ylmethyl)benzamide

• ChemBase编号: 329678
• 分子式: C27H30ClN3O2
• 平均质量: 463.999
• 单一同位素质量: 463.2026549
• SMILES: N(C(=O)c1cc(Cl)ccc1)(Cc1ncccc1)Cc1ccc(cc1)OCCN1CCCCC1
• Canonical SMILES: Clc1cccc(c1)C(=O)N(Cc1ccccn1)Cc1ccc(cc1)OCCN1CCCCC1
• InChI: InChI=1S/C27H30ClN3O2/c28-24-8-6-7-23(19-24)27(32)31(21-25-9-2-3-14-29-25)20-22-10-12-26(13-11-22)33-18-17-30-15-4-1-5-16-30/h2-3,6-14,19H,1,4-5,15-18,20-21H2
• InChIKey: IWRCUWRKBRGYTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-({4-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)-N-(pyridin-2-ylmethyl)benzamide
• IUPAC传统名: 3-chloro-N-({4-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)-N-(pyridin-2-ylmethyl)benzamide
• 别名: 3-chloro-N-{4-[2-(1-piperidinyl)ethoxy]benzyl}-N-(2-pyridinylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7594974
• LogD (pH = 7.4): 3.4314244
• Log P: 4.899368
• 摩尔折射率: 132.905 cm^3
• 极化性: 51.356247 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.5
• LOG S: -5.97
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 9