1-cyclopentanecarbonyl-N-(2-methoxyethyl)-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 466682
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: N1(C(=O)C2CCCC2)CCC(C(=O)N(Cc2ncccc2)CCOC)CC1
• Canonical SMILES: COCCN(C(=O)C1CCN(CC1)C(=O)C1CCCC1)Cc1ccccn1
• InChI: InChI=1S/C21H31N3O3/c1-27-15-14-24(16-19-8-4-5-11-22-19)21(26)18-9-12-23(13-10-18)20(25)17-6-2-3-7-17/h4-5,8,11,17-18H,2-3,6-7,9-10,12-16H2,1H3
• InChIKey: JWPPDBPFYPECOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentanecarbonyl-N-(2-methoxyethyl)-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-cyclopentanecarbonyl-N-(2-methoxyethyl)-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• 别名: 1-(cyclopentylcarbonyl)-N-(2-methoxyethyl)-N-(2-pyridinylmethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3231288
• LogD (pH = 7.4): 1.340587
• Log P: 1.3408146
• 摩尔折射率: 103.835 cm^3
• 极化性: 40.551304 Å^3
• 极化表面积: 62.74 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: 4
• 质子供体: 0
• Log P: 1.35
• LOG S: -1.78
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 7