N-{3-[cyclopentyl(methyl)amino]propyl}-6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 325253
• 分子式: C22H34N4O2
• 平均质量: 386.53096
• 单一同位素质量: 386.26817635
• SMILES: N1(C(=O)CCC(C(=O)NCCCN(C2CCCC2)C)C1)CCc1ncccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCc1ccccn1)NCCCN(C1CCCC1)C
• InChI: InChI=1S/C22H34N4O2/c1-25(20-8-2-3-9-20)15-6-14-24-22(28)18-10-11-21(27)26(17-18)16-12-19-7-4-5-13-23-19/h4-5,7,13,18,20H,2-3,6,8-12,14-17H2,1H3,(H,24,28)
• InChIKey: BQEQOWWKMLHJMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[cyclopentyl(methyl)amino]propyl}-6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: N-{3-[cyclopentyl(methyl)amino]propyl}-6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide
• 别名: N-{3-[cyclopentyl(methyl)amino]propyl}-6-oxo-1-[2-(2-pyridinyl)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.711117
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3751667
• LogD (pH = 7.4): -1.5669026
• Log P: 1.1426123
• 摩尔折射率: 110.491 cm^3
• 极化性: 43.22072 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.73
• LOG S: -2.74
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 9