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

• ChemBase编号: 783400
• 分子式: C24H35N3O2
• 平均质量: 397.5536
• 单一同位素质量: 397.27292738
• SMILES: C(=O)(N1CCC(N2CC(C(=O)NC(c3ccccc3)(C)C)CCC2)CC1)C1CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)C1CC1)NC(c1ccccc1)(C)C
• InChI: InChI=1S/C24H35N3O2/c1-24(2,20-8-4-3-5-9-20)25-22(28)19-7-6-14-27(17-19)21-12-15-26(16-13-21)23(29)18-10-11-18/h3-5,8-9,18-19,21H,6-7,10-17H2,1-2H3,(H,25,28)
• InChIKey: FHOGKQZVBFHUSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-(2-phenylpropan-2-yl)piperidine-3-carboxamide
• IUPAC传统名: 1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-(2-phenylpropan-2-yl)piperidine-3-carboxamide
• 别名: 1'-(cyclopropylcarbonyl)-N-(1-methyl-1-phenylethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.357572
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0657154
• LogD (pH = 7.4): 0.29598913
• Log P: 2.2910426
• 摩尔折射率: 115.726 cm^3
• 极化性: 45.231724 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 2.45
• LOG S: -4.19
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5