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

• ChemBase编号: 738780
• 分子式: C23H30ClN3O
• 平均质量: 399.9568
• 单一同位素质量: 399.20774028
• SMILES: C(=O)(N(CC1CCN(CCc2ccc(Cl)cc2)CC1)C)CCc1cnccc1
• Canonical SMILES: Clc1ccc(cc1)CCN1CCC(CC1)CN(C(=O)CCc1cccnc1)C
• InChI: InChI=1S/C23H30ClN3O/c1-26(23(28)9-6-20-3-2-13-25-17-20)18-21-11-15-27(16-12-21)14-10-19-4-7-22(24)8-5-19/h2-5,7-8,13,17,21H,6,9-12,14-16,18H2,1H3
• InChIKey: TUMDDILRPULZJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-3-(pyridin-3-yl)propanamide
• IUPAC传统名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-3-(pyridin-3-yl)propanamide
• 别名: N-({1-[2-(4-chlorophenyl)ethyl]-4-piperidinyl}methyl)-N-methyl-3-(3-pyridinyl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.27308086
• LogD (pH = 7.4): 1.9406238
• Log P: 3.5828857
• 摩尔折射率: 115.8668 cm^3
• 极化性: 44.910248 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.12
• LOG S: -4.01
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 8