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

• ChemBase编号: 866226
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: N1(C(=O)C2CCC2)CCC(C(=O)N(Cc2ccncc2)CCOC)CC1
• Canonical SMILES: COCCN(C(=O)C1CCN(CC1)C(=O)C1CCC1)Cc1ccncc1
• InChI: InChI=1S/C20H29N3O3/c1-26-14-13-23(15-16-5-9-21-10-6-16)20(25)18-7-11-22(12-8-18)19(24)17-3-2-4-17/h5-6,9-10,17-18H,2-4,7-8,11-15H2,1H3
• InChIKey: FGUKXXTVHQOOBY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7051699
• LogD (pH = 7.4): 0.8131544
• Log P: 0.81477404
• 摩尔折射率: 99.7562 cm^3
• 极化性: 38.71194 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: 0.79
• LOG S: -1.2
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 7