1-(cyclohexylmethyl)-N-(2-methoxyethyl)-6-oxo-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 557744
• 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(Cc2ccncc2)CCOC)C1)CC1CCCCC1
• Canonical SMILES: COCCN(C(=O)C1CCC(=O)N(C1)CC1CCCCC1)Cc1ccncc1
• InChI: InChI=1S/C22H33N3O3/c1-28-14-13-24(15-19-9-11-23-12-10-19)22(27)20-7-8-21(26)25(17-20)16-18-5-3-2-4-6-18/h9-12,18,20H,2-8,13-17H2,1H3
• InChIKey: KIQJYFRSJJDCDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-N-(2-methoxyethyl)-6-oxo-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-N-(2-methoxyethyl)-6-oxo-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide
• 别名: 1-(cyclohexylmethyl)-N-(2-methoxyethyl)-6-oxo-N-(4-pyridinylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5722016
• LogD (pH = 7.4): 1.6801858
• Log P: 1.6818054
• 摩尔折射率: 108.7013 cm^3
• 极化性: 42.389145 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