4-hydroxy-1-methyl-N-(4-phenylbutyl)piperidine-4-carboxamide

• ChemBase编号: 764266
• 分子式: C17H26N2O2
• 平均质量: 290.40054
• 单一同位素质量: 290.19942808
• SMILES: C1(C(=O)NCCCCc2ccccc2)(CCN(CC1)C)O
• Canonical SMILES: CN1CCC(CC1)(O)C(=O)NCCCCc1ccccc1
• InChI: InChI=1S/C17H26N2O2/c1-19-13-10-17(21,11-14-19)16(20)18-12-6-5-9-15-7-3-2-4-8-15/h2-4,7-8,21H,5-6,9-14H2,1H3,(H,18,20)
• InChIKey: NMNAPJVNPNQERY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-1-methyl-N-(4-phenylbutyl)piperidine-4-carboxamide
• IUPAC传统名: 4-hydroxy-1-methyl-N-(4-phenylbutyl)piperidine-4-carboxamide
• 别名: 4-hydroxy-1-methyl-N-(4-phenylbutyl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.736971
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.2352979
• LogD (pH = 7.4): 0.53230816
• Log P: 1.5333647
• 摩尔折射率: 85.1253 cm^3
• 极化性: 33.135117 Å^3
• 极化表面积: 52.57 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: 2
• Log P: 1.25
• LOG S: -2.39
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6