N-cyclohexyl-6-oxo-N-(prop-2-yn-1-yl)-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 593590
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: N1(C(=O)CCC(C(=O)N(C2CCCCC2)CC#C)C1)Cc1ncccc1
• Canonical SMILES: C#CCN(C(=O)C1CCC(=O)N(C1)Cc1ccccn1)C1CCCCC1
• InChI: InChI=1S/C21H27N3O2/c1-2-14-24(19-9-4-3-5-10-19)21(26)17-11-12-20(25)23(15-17)16-18-8-6-7-13-22-18/h1,6-8,13,17,19H,3-5,9-12,14-16H2
• InChIKey: BWHWHUXSOHUECS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-6-oxo-N-(prop-2-yn-1-yl)-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: N-cyclohexyl-6-oxo-N-(prop-2-yn-1-yl)-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• 别名: N-cyclohexyl-6-oxo-N-2-propyn-1-yl-1-(2-pyridinylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7056363
• LogD (pH = 7.4): 1.7230955
• Log P: 1.7233231
• 摩尔折射率: 99.985 cm^3
• 极化性: 38.754642 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.03
• LOG S: -2.62
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 6