1-({[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]carbamoyl}methyl)piperidine-4-carboxamide

• ChemBase编号: 667634
• 分子式: C18H27ClN4O2
• 平均质量: 366.88558
• 单一同位素质量: 366.1822538
• SMILES: c1(C(CNC(=O)CN2CCC(C(=O)N)CC2)N(C)C)c(Cl)cccc1
• Canonical SMILES: O=C(CN1CCC(CC1)C(=O)N)NCC(c1ccccc1Cl)N(C)C
• InChI: InChI=1S/C18H27ClN4O2/c1-22(2)16(14-5-3-4-6-15(14)19)11-21-17(24)12-23-9-7-13(8-10-23)18(20)25/h3-6,13,16H,7-12H2,1-2H3,(H2,20,25)(H,21,24)
• InChIKey: JRBVZMJHXXNCOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]carbamoyl}methyl)piperidine-4-carboxamide
• IUPAC传统名: 1-({[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]carbamoyl}methyl)piperidine-4-carboxamide
• 别名: 1-(2-{[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino}-2-oxoethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.892022
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.6082387
• LogD (pH = 7.4): 0.3255595
• Log P: 0.7579836
• 摩尔折射率: 100.1024 cm^3
• 极化性: 39.043404 Å^3
• 极化表面积: 78.67 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: 4
• 质子供体: 2
• Log P: 1.48
• LOG S: -3.14
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 7