N-[(3-chlorophenyl)methyl]-3-{1-[(2-cyanophenyl)methyl]piperidin-4-yl}propanamide

• ChemBase编号: 549216
• 分子式: C23H26ClN3O
• 平均质量: 395.92504
• 单一同位素质量: 395.17644015
• SMILES: N1(Cc2c(C#N)cccc2)CCC(CCC(=O)NCc2cc(Cl)ccc2)CC1
• Canonical SMILES: N#Cc1ccccc1CN1CCC(CC1)CCC(=O)NCc1cccc(c1)Cl
• InChI: InChI=1S/C23H26ClN3O/c24-22-7-3-4-19(14-22)16-26-23(28)9-8-18-10-12-27(13-11-18)17-21-6-2-1-5-20(21)15-25/h1-7,14,18H,8-13,16-17H2,(H,26,28)
• InChIKey: BDHIDLHXBBRDIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-chlorophenyl)methyl]-3-{1-[(2-cyanophenyl)methyl]piperidin-4-yl}propanamide
• IUPAC传统名: N-[(3-chlorophenyl)methyl]-3-{1-[(2-cyanophenyl)methyl]piperidin-4-yl}propanamide
• 别名: N-(3-chlorobenzyl)-3-[1-(2-cyanobenzyl)piperidin-4-yl]propanamide

理论计算性质

JChem

• Acid pKa: 14.577456
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7619382
• LogD (pH = 7.4): 3.5252922
• Log P: 4.222271
• 摩尔折射率: 114.0166 cm^3
• 极化性: 44.031242 Å^3
• 极化表面积: 56.13 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: 3
• 质子供体: 1
• Log P: 3.26
• LOG S: -5.13
• 极化表面积: 56.13 Å^2
• 可自由旋转的化学键: 7