N-[(6-chloropyridin-3-yl)methyl]-1-cyclopentanecarbonyl-N-methylpiperidine-4-carboxamide

• ChemBase编号: 762135
• 分子式: C19H26ClN3O2
• 平均质量: 363.88164
• 单一同位素质量: 363.17135477
• SMILES: N1(C(=O)C2CCCC2)CCC(C(=O)N(Cc2cnc(Cl)cc2)C)CC1
• Canonical SMILES: O=C(N(Cc1ccc(nc1)Cl)C)C1CCN(CC1)C(=O)C1CCCC1
• InChI: InChI=1S/C19H26ClN3O2/c1-22(13-14-6-7-17(20)21-12-14)18(24)16-8-10-23(11-9-16)19(25)15-4-2-3-5-15/h6-7,12,15-16H,2-5,8-11,13H2,1H3
• InChIKey: ZIBWHFNEHKZCRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-chloropyridin-3-yl)methyl]-1-cyclopentanecarbonyl-N-methylpiperidine-4-carboxamide
• IUPAC传统名: N-[(6-chloropyridin-3-yl)methyl]-1-cyclopentanecarbonyl-N-methylpiperidine-4-carboxamide
• 别名: N-[(6-chloro-3-pyridinyl)methyl]-1-(cyclopentylcarbonyl)-N-methyl-4-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1305304
• LogD (pH = 7.4): 2.13054
• Log P: 2.1305401
• 摩尔折射率: 99.1798 cm^3
• 极化性: 38.118053 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: 1.71
• LOG S: -3.31
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4