N-[(2-chloropyridin-3-yl)methyl]-1-cyclopentyl-N-methyl-6-oxopiperidine-3-carboxamide

• ChemBase编号: 586007
• 分子式: C18H24ClN3O2
• 平均质量: 349.85506
• 单一同位素质量: 349.1557047
• SMILES: N1(CC(C(=O)N(Cc2c(nccc2)Cl)C)CCC1=O)C1CCCC1
• Canonical SMILES: O=C(N(Cc1cccnc1Cl)C)C1CCC(=O)N(C1)C1CCCC1
• InChI: InChI=1S/C18H24ClN3O2/c1-21(11-13-5-4-10-20-17(13)19)18(24)14-8-9-16(23)22(12-14)15-6-2-3-7-15/h4-5,10,14-15H,2-3,6-9,11-12H2,1H3
• InChIKey: GFWIEIGIMXGZBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chloropyridin-3-yl)methyl]-1-cyclopentyl-N-methyl-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-[(2-chloropyridin-3-yl)methyl]-1-cyclopentyl-N-methyl-6-oxopiperidine-3-carboxamide
• 别名: N-[(2-chloro-3-pyridinyl)methyl]-1-cyclopentyl-N-methyl-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7934102
• LogD (pH = 7.4): 1.7934211
• Log P: 1.7934214
• 摩尔折射率: 94.1921 cm^3
• 极化性: 36.286873 Å^3
• 极化表面积: 53.51 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: 3
• 质子供体: 0
• Log P: 1.32
• LOG S: -2.88
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4