1-(cyclohexylmethyl)-6-oxo-N-propyl-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 510395
• 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(Cc2ncccc2)CCC)C1)CC1CCCCC1
• Canonical SMILES: CCCN(C(=O)C1CCC(=O)N(C1)CC1CCCCC1)Cc1ccccn1
• InChI: InChI=1S/C22H33N3O2/c1-2-14-24(17-20-10-6-7-13-23-20)22(27)19-11-12-21(26)25(16-19)15-18-8-4-3-5-9-18/h6-7,10,13,18-19H,2-5,8-9,11-12,14-17H2,1H3
• InChIKey: UFFWOPWEQAKBJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-6-oxo-N-propyl-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-6-oxo-N-propyl-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• 别名: 1-(cyclohexylmethyl)-6-oxo-N-propyl-N-(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): 2.671896
• LogD (pH = 7.4): 2.6893556
• Log P: 2.689583
• 摩尔折射率: 106.4082 cm^3
• 极化性: 41.691883 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