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

• ChemBase编号: 767931
• 分子式: C19H33N3O2
• 平均质量: 335.48422
• 单一同位素质量: 335.25727731
• SMILES: C(=O)(C1CN(C2CCN(C(=O)C3CC3)CC2)CCC1)N(C(C)C)C
• Canonical SMILES: CC(N(C(=O)C1CCCN(C1)C1CCN(CC1)C(=O)C1CC1)C)C
• InChI: InChI=1S/C19H33N3O2/c1-14(2)20(3)18(23)16-5-4-10-22(13-16)17-8-11-21(12-9-17)19(24)15-6-7-15/h14-17H,4-13H2,1-3H3
• InChIKey: LKZYBNGQUXVHJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-methyl-N-(propan-2-yl)piperidine-3-carboxamide
• IUPAC传统名: 1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-isopropyl-N-methylpiperidine-3-carboxamide
• 别名: 1'-(cyclopropylcarbonyl)-N-isopropyl-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): -2.5156124
• LogD (pH = 7.4): -1.22132
• Log P: 0.8664768
• 摩尔折射率: 96.1205 cm^3
• 极化性: 37.481728 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.12
• LOG S: -1.15
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3