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

• ChemBase编号: 329117
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: N1(C(=O)Cc2cc(O)ccc2)CCN(C2CCN(CC2)C)CC1
• Canonical SMILES: CN1CCC(CC1)N1CCN(CC1)C(=O)Cc1cccc(c1)O
• InChI: InChI=1S/C18H27N3O2/c1-19-7-5-16(6-8-19)20-9-11-21(12-10-20)18(23)14-15-3-2-4-17(22)13-15/h2-4,13,16,22H,5-12,14H2,1H3
• InChIKey: RDYUGVQJLPOCGK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.609198
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.1645422
• LogD (pH = 7.4): -0.92068774
• Log P: 0.32883328
• 摩尔折射率: 92.4633 cm^3
• 极化性: 35.83235 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.19
• LOG S: -1.95
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 3