N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-1-(propan-2-yl)piperidine-3-carboxamide

• ChemBase编号: 605024
• 分子式: C24H38ClN3O
• 平均质量: 420.03102
• 单一同位素质量: 419.27034053
• SMILES: C(=O)(C1CN(C(C)C)CCC1)N(CC1CCN(CCc2ccc(Cl)cc2)CC1)C
• Canonical SMILES: Clc1ccc(cc1)CCN1CCC(CC1)CN(C(=O)C1CCCN(C1)C(C)C)C
• InChI: InChI=1S/C24H38ClN3O/c1-19(2)28-13-4-5-22(18-28)24(29)26(3)17-21-11-15-27(16-12-21)14-10-20-6-8-23(25)9-7-20/h6-9,19,21-22H,4-5,10-18H2,1-3H3
• InChIKey: GTYCTHARFAQNQZ-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-1-(propan-2-yl)piperidine-3-carboxamide
• IUPAC传统名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-1-isopropyl-N-methylpiperidine-3-carboxamide
• 别名: N-({1-[2-(4-chlorophenyl)ethyl]-4-piperidinyl}methyl)-1-isopropyl-N-methyl-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.7027059
• LogD (pH = 7.4): 0.019825023
• Log P: 3.937566
• 摩尔折射率: 123.4405 cm^3
• 极化性: 48.06575 Å^3
• 极化表面积: 26.79 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: 0
• Log P: 4.65
• LOG S: -3.43
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 6