1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-(3-phenylpropyl)piperidine-3-carboxamide

• ChemBase编号: 555015
• 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)NCCCc3ccccc3)CCC2)CC1)C1CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)C1CC1)NCCCc1ccccc1
• InChI: InChI=1S/C24H35N3O2/c28-23(25-14-4-8-19-6-2-1-3-7-19)21-9-5-15-27(18-21)22-12-16-26(17-13-22)24(29)20-10-11-20/h1-3,6-7,20-22H,4-5,8-18H2,(H,25,28)
• InChIKey: HPCXLOISERVSPB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.877552
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0618654
• LogD (pH = 7.4): 0.21124658
• Log P: 2.3271208
• 摩尔折射率: 116.025 cm^3
• 极化性: 45.23483 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 1.38
• LOG S: -3.93
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7