1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-methyl-N-(2-methylpropyl)piperidine-3-carboxamide

• ChemBase编号: 375712
• 分子式: C20H35N3O2
• 平均质量: 349.5108
• 单一同位素质量: 349.27292738
• SMILES: C(=O)(C1CN(C2CCN(C(=O)C3CC3)CC2)CCC1)N(CC(C)C)C
• Canonical SMILES: CC(CN(C(=O)C1CCCN(C1)C1CCN(CC1)C(=O)C1CC1)C)C
• InChI: InChI=1S/C20H35N3O2/c1-15(2)13-21(3)19(24)17-5-4-10-23(14-17)18-8-11-22(12-9-18)20(25)16-6-7-16/h15-18H,4-14H2,1-3H3
• InChIKey: ZZDVWGNLRWLHAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-methyl-N-(2-methylpropyl)piperidine-3-carboxamide
• IUPAC传统名: 1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-methyl-N-(2-methylpropyl)piperidine-3-carboxamide
• 别名: 1'-(cyclopropylcarbonyl)-N-isobutyl-N-methyl-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): -2.0595036
• LogD (pH = 7.4): -0.8125319
• Log P: 1.337397
• 摩尔折射率: 100.6973 cm^3
• 极化性: 39.32225 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.74
• LOG S: -1.63
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4