1-(1-cyclobutanecarbonylpiperidin-4-yl)-N-(2-phenylethyl)piperidine-3-carboxamide

• ChemBase编号: 446130
• 分子式: C24H35N3O2
• 平均质量: 397.5536
• 单一同位素质量: 397.27292738
• SMILES: N1(C(=O)C2CCC2)CCC(N2CC(C(=O)NCCc3ccccc3)CCC2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)C1CCC1)NCCc1ccccc1
• InChI: InChI=1S/C24H35N3O2/c28-23(25-14-11-19-6-2-1-3-7-19)21-10-5-15-27(18-21)22-12-16-26(17-13-22)24(29)20-8-4-9-20/h1-3,6-7,20-22H,4-5,8-18H2,(H,25,28)
• InChIKey: BYHKGHQKCKVHFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-cyclobutanecarbonylpiperidin-4-yl)-N-(2-phenylethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-(1-cyclobutanecarbonylpiperidin-4-yl)-N-(2-phenylethyl)piperidine-3-carboxamide
• 别名: 1'-(cyclobutylcarbonyl)-N-(2-phenylethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.829678
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0618656
• LogD (pH = 7.4): 0.21124664
• Log P: 2.3271208
• 摩尔折射率: 116.025 cm^3
• 极化性: 45.234653 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 1.56
• LOG S: -3.81
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6