N-[(3-chlorophenyl)methyl]-1-cyclopropyl-N-methyl-6-oxopiperidine-3-carboxamide

• ChemBase编号: 334974
• 分子式: C17H21ClN2O2
• 平均质量: 320.81384
• 单一同位素质量: 320.1291556
• SMILES: N1(CC(C(=O)N(Cc2cc(Cl)ccc2)C)CCC1=O)C1CC1
• Canonical SMILES: Clc1cccc(c1)CN(C(=O)C1CCC(=O)N(C1)C1CC1)C
• InChI: InChI=1S/C17H21ClN2O2/c1-19(10-12-3-2-4-14(18)9-12)17(22)13-5-8-16(21)20(11-13)15-6-7-15/h2-4,9,13,15H,5-8,10-11H2,1H3
• InChIKey: LLJFAZUFZUXTNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-chlorophenyl)methyl]-1-cyclopropyl-N-methyl-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-[(3-chlorophenyl)methyl]-1-cyclopropyl-N-methyl-6-oxopiperidine-3-carboxamide
• 别名: N-(3-chlorobenzyl)-1-cyclopropyl-N-methyl-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.901779
• LogD (pH = 7.4): 1.9017793
• Log P: 1.9017793
• 摩尔折射率: 86.0857 cm^3
• 极化性: 33.422848 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.13
• LOG S: -2.39
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4