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

• ChemBase编号: 774055
• 分子式: C22H32N2O3
• 平均质量: 372.50108
• 单一同位素质量: 372.24129289
• SMILES: N1(C(=O)C2CCCC2)CCC(C(=O)N(CCC(c2ccccc2)O)C)CC1
• Canonical SMILES: OC(c1ccccc1)CCN(C(=O)C1CCN(CC1)C(=O)C1CCCC1)C
• InChI: InChI=1S/C22H32N2O3/c1-23(14-13-20(25)17-7-3-2-4-8-17)21(26)19-11-15-24(16-12-19)22(27)18-9-5-6-10-18/h2-4,7-8,18-20,25H,5-6,9-16H2,1H3
• InChIKey: XYUBSFFSVMCMAU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -3.69
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1
• Log P: 2.08

JChem

• 摩尔折射率: 106.2985 cm^3
• 极化性: 41.36723 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
• Acid pKa: 14.442662
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9536142
• LogD (pH = 7.4): 1.9536154
• Log P: 1.9536154