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

• ChemBase编号: 479253
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: C(=O)(N(Cc1ccncc1)CCOC)C1CCN(CC1)C1CCCC1
• Canonical SMILES: COCCN(C(=O)C1CCN(CC1)C1CCCC1)Cc1ccncc1
• InChI: InChI=1S/C20H31N3O2/c1-25-15-14-23(16-17-6-10-21-11-7-17)20(24)18-8-12-22(13-9-18)19-4-2-3-5-19/h6-7,10-11,18-19H,2-5,8-9,12-16H2,1H3
• InChIKey: ZQLPRPJFGNEGIU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8262932
• LogD (pH = 7.4): -0.6359708
• Log P: 1.7182167
• 摩尔折射率: 99.898 cm^3
• 极化性: 39.018066 Å^3
• 极化表面积: 45.67 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: 1.94
• LOG S: -2.08
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7