1-(cyclohexylmethyl)-6-oxo-N-propyl-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 624198
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: N1(C(=O)CCC(C(=O)N(Cc2cnccc2)CCC)C1)CC1CCCCC1
• Canonical SMILES: CCCN(C(=O)C1CCC(=O)N(C1)CC1CCCCC1)Cc1cccnc1
• InChI: InChI=1S/C22H33N3O2/c1-2-13-24(16-19-9-6-12-23-14-19)22(27)20-10-11-21(26)25(17-20)15-18-7-4-3-5-8-18/h6,9,12,14,18,20H,2-5,7-8,10-11,13,15-17H2,1H3
• InChIKey: CKNWABZIUYANRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-6-oxo-N-propyl-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-6-oxo-N-propyl-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
• 别名: 1-(cyclohexylmethyl)-6-oxo-N-propyl-N-(3-pyridinylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5358362
• LogD (pH = 7.4): 2.6071017
• Log P: 2.6081111
• 摩尔折射率: 106.9304 cm^3
• 极化性: 41.691032 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.8
• LOG S: -3.0
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 7