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

• ChemBase编号: 848840
• 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(Cc2cnccc2)CCOC)C1)CC1CCCCC1
• Canonical SMILES: COCCN(C(=O)C1CCC(=O)N(C1)CC1CCCCC1)Cc1cccnc1
• InChI: InChI=1S/C22H33N3O3/c1-28-13-12-24(16-19-8-5-11-23-14-19)22(27)20-9-10-21(26)25(17-20)15-18-6-3-2-4-7-18/h5,8,11,14,18,20H,2-4,6-7,9-10,12-13,15-17H2,1H3
• InChIKey: RYQKANPWCGQCKS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6095319
• LogD (pH = 7.4): 1.6807958
• Log P: 1.6818054
• 摩尔折射率: 108.7013 cm^3
• 极化性: 42.3894 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