3-[3-(2-hydroxyethyl)-4-(3-phenylpropyl)piperazine-1-carbonyl]pyridin-2-ol

• ChemBase编号: 652203
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: C(=O)(N1CC(N(CC1)CCCc1ccccc1)CCO)c1c(nccc1)O
• Canonical SMILES: OCCC1CN(CCN1CCCc1ccccc1)C(=O)c1cccnc1O
• InChI: InChI=1S/C21H27N3O3/c25-15-10-18-16-24(21(27)19-9-4-11-22-20(19)26)14-13-23(18)12-5-8-17-6-2-1-3-7-17/h1-4,6-7,9,11,18,25H,5,8,10,12-16H2,(H,22,26)
• InChIKey: SPUVHGPBWQYUTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(2-hydroxyethyl)-4-(3-phenylpropyl)piperazine-1-carbonyl]pyridin-2-ol
• IUPAC传统名: 3-[3-(2-hydroxyethyl)-4-(3-phenylpropyl)piperazine-1-carbonyl]pyridin-2-ol
• 别名: 3-{[3-(2-hydroxyethyl)-4-(3-phenylpropyl)-1-piperazinyl]carbonyl}-2-pyridinol

理论计算性质

JChem

• Acid pKa: 10.016852
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.81928784
• LogD (pH = 7.4): 2.4192216
• Log P: 2.7289054
• 摩尔折射率: 105.9139 cm^3
• 极化性: 40.383896 Å^3
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.55
• LOG S: -2.36
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 7