N-benzyl-1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-ethylpiperidine-3-carboxamide

• ChemBase编号: 618355
• 分子式: C24H35N3O2
• 平均质量: 397.5536
• 单一同位素质量: 397.27292738
• SMILES: C(=O)(C1CN(C2CCN(C(=O)C3CC3)CC2)CCC1)N(Cc1ccccc1)CC
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)C1CCN(CC1)C(=O)C1CC1)Cc1ccccc1
• InChI: InChI=1S/C24H35N3O2/c1-2-25(17-19-7-4-3-5-8-19)24(29)21-9-6-14-27(18-21)22-12-15-26(16-13-22)23(28)20-10-11-20/h3-5,7-8,20-22H,2,6,9-18H2,1H3
• InChIKey: HWQRUZQIUINTHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-ethylpiperidine-3-carboxamide
• IUPAC传统名: N-benzyl-1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-ethylpiperidine-3-carboxamide
• 别名: N-benzyl-1'-(cyclopropylcarbonyl)-N-ethyl-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.2116101
• LogD (pH = 7.4): 0.07089074
• Log P: 2.1743748
• 摩尔折射率: 116.3143 cm^3
• 极化性: 45.232574 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.54
• LOG S: -2.67
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5