N-[2-(4-chlorophenyl)ethyl]-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide

• ChemBase编号: 499962
• 分子式: C20H30ClN3O
• 平均质量: 363.9247
• 单一同位素质量: 363.20774028
• SMILES: N1(CC(C(=O)NCCc2ccc(Cl)cc2)CCC1)C1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)C(=O)NCCc1ccc(cc1)Cl
• InChI: InChI=1S/C20H30ClN3O/c1-23-13-9-19(10-14-23)24-12-2-3-17(15-24)20(25)22-11-8-16-4-6-18(21)7-5-16/h4-7,17,19H,2-3,8-15H2,1H3,(H,22,25)
• InChIKey: JGKGIZALNFNTBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-chlorophenyl)ethyl]-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide
• IUPAC传统名: N-[2-(4-chlorophenyl)ethyl]-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide
• 别名: N-[2-(4-chlorophenyl)ethyl]-1'-methyl-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.331512
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.6467693
• LogD (pH = 7.4): -0.4792359
• Log P: 2.479906
• 摩尔折射率: 104.5584 cm^3
• 极化性: 40.773544 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.89
• LOG S: -3.1
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5