1-cyclobutanecarbonyl-N-(3-hydroxy-3-phenylpropyl)-N-methylpiperidine-4-carboxamide

• ChemBase编号: 598875
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: N1(C(=O)C2CCC2)CCC(C(=O)N(CCC(c2ccccc2)O)C)CC1
• Canonical SMILES: OC(c1ccccc1)CCN(C(=O)C1CCN(CC1)C(=O)C1CCC1)C
• InChI: InChI=1S/C21H30N2O3/c1-22(13-12-19(24)16-6-3-2-4-7-16)20(25)18-10-14-23(15-11-18)21(26)17-8-5-9-17/h2-4,6-7,17-19,24H,5,8-15H2,1H3
• InChIKey: YHGCCPCTMXZPIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclobutanecarbonyl-N-(3-hydroxy-3-phenylpropyl)-N-methylpiperidine-4-carboxamide
• IUPAC传统名: 1-cyclobutanecarbonyl-N-(3-hydroxy-3-phenylpropyl)-N-methylpiperidine-4-carboxamide
• 别名: 1-(cyclobutylcarbonyl)-N-(3-hydroxy-3-phenylpropyl)-N-methyl-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.442662
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.509046
• LogD (pH = 7.4): 1.5090467
• Log P: 1.5090468
• 摩尔折射率: 101.6975 cm^3
• 极化性: 39.526703 Å^3
• 极化表面积: 60.85 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: 1.51
• LOG S: -3.1
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 6