4-hydroxy-N-[3-(4-hydroxyphenyl)propyl]-1-methylpiperidine-4-carboxamide

• ChemBase编号: 767603
• 分子式: C16H24N2O3
• 平均质量: 292.37336
• 单一同位素质量: 292.17869264
• SMILES: C1(C(=O)NCCCc2ccc(cc2)O)(CCN(CC1)C)O
• Canonical SMILES: CN1CCC(CC1)(O)C(=O)NCCCc1ccc(cc1)O
• InChI: InChI=1S/C16H24N2O3/c1-18-11-8-16(21,9-12-18)15(20)17-10-2-3-13-4-6-14(19)7-5-13/h4-7,19,21H,2-3,8-12H2,1H3,(H,17,20)
• InChIKey: UFJRHJBJVJTHRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-[3-(4-hydroxyphenyl)propyl]-1-methylpiperidine-4-carboxamide
• IUPAC传统名: 4-hydroxy-N-[3-(4-hydroxyphenyl)propyl]-1-methylpiperidine-4-carboxamide
• 别名: 4-hydroxy-N-[3-(4-hydroxyphenyl)propyl]-1-methylpiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.535136
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.9825594
• LogD (pH = 7.4): -0.21807933
• Log P: 0.5800975
• 摩尔折射率: 82.5052 cm^3
• 极化性: 31.97447 Å^3
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.31
• LOG S: -2.33
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 5