1-{4-[(3-hydroxyphenyl)methyl]piperazin-1-yl}-2-(1-methylpiperidin-2-yl)ethan-1-one

• ChemBase编号: 324659
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: C(=O)(CC1N(C)CCCC1)N1CCN(Cc2cc(O)ccc2)CC1
• Canonical SMILES: CN1CCCCC1CC(=O)N1CCN(CC1)Cc1cccc(c1)O
• InChI: InChI=1S/C19H29N3O2/c1-20-8-3-2-6-17(20)14-19(24)22-11-9-21(10-12-22)15-16-5-4-7-18(23)13-16/h4-5,7,13,17,23H,2-3,6,8-12,14-15H2,1H3
• InChIKey: SEEYGZCRTRRXQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3-hydroxyphenyl)methyl]piperazin-1-yl}-2-(1-methylpiperidin-2-yl)ethan-1-one
• IUPAC传统名: 1-{4-[(3-hydroxyphenyl)methyl]piperazin-1-yl}-2-(1-methylpiperidin-2-yl)ethanone
• 别名: 3-({4-[(1-methylpiperidin-2-yl)acetyl]piperazin-1-yl}methyl)phenol

理论计算性质

JChem

• Acid pKa: 9.677057
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.593965
• LogD (pH = 7.4): -0.23778066
• Log P: 1.0982718
• 摩尔折射率: 96.8435 cm^3
• 极化性: 37.67406 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.42
• LOG S: -2.25
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 4