4-[4-(3-hydroxyphenyl)piperazine-1-carbonyl]-1-methylpiperidin-4-ol

• ChemBase编号: 588477
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: C(=O)(N1CCN(c2cc(O)ccc2)CC1)C1(CCN(CC1)C)O
• Canonical SMILES: CN1CCC(CC1)(O)C(=O)N1CCN(CC1)c1cccc(c1)O
• InChI: InChI=1S/C17H25N3O3/c1-18-7-5-17(23,6-8-18)16(22)20-11-9-19(10-12-20)14-3-2-4-15(21)13-14/h2-4,13,21,23H,5-12H2,1H3
• InChIKey: LUFOALIUUFDUKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(3-hydroxyphenyl)piperazine-1-carbonyl]-1-methylpiperidin-4-ol
• IUPAC传统名: 4-[4-(3-hydroxyphenyl)piperazine-1-carbonyl]-1-methylpiperidin-4-ol
• 别名: 4-{[4-(3-hydroxyphenyl)piperazin-1-yl]carbonyl}-1-methylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 9.78165
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.3948455
• LogD (pH = 7.4): -0.62289166
• Log P: 0.15011787
• 摩尔折射率: 89.9819 cm^3
• 极化性: 34.23792 Å^3
• 极化表面积: 67.25 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.36
• LOG S: -2.53
• 极化表面积: 67.25 Å^2
• 可自由旋转的化学键: 2