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

• ChemBase编号: 372803
• 分子式: C22H33N3O3
• 平均质量: 387.51572
• 单一同位素质量: 387.25219193
• SMILES: N1(C(=O)CCC(C(=O)N(Cc2ncccc2)CCOC)C1)CC1CCCCC1
• Canonical SMILES: COCCN(C(=O)C1CCC(=O)N(C1)CC1CCCCC1)Cc1ccccn1
• InChI: InChI=1S/C22H33N3O3/c1-28-14-13-24(17-20-9-5-6-12-23-20)22(27)19-10-11-21(26)25(16-19)15-18-7-3-2-4-8-18/h5-6,9,12,18-19H,2-4,7-8,10-11,13-17H2,1H3
• InChIKey: MFQZIXYFSUMBAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-N-(2-methoxyethyl)-6-oxo-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-N-(2-methoxyethyl)-6-oxo-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• 别名: 1-(cyclohexylmethyl)-N-(2-methoxyethyl)-6-oxo-N-(2-pyridinylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7455921
• LogD (pH = 7.4): 1.7630497
• Log P: 1.7632773
• 摩尔折射率: 108.1791 cm^3
• 极化性: 42.390244 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.06
• LOG S: -2.48
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 8