2-[3-(4-phenylpiperazin-1-yl)piperidine-1-carbonyl]pyridin-3-ol

• ChemBase编号: 340449
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: C(=O)(c1ncccc1O)N1CC(N2CCN(CC2)c2ccccc2)CCC1
• Canonical SMILES: Oc1cccnc1C(=O)N1CCCC(C1)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C21H26N4O2/c26-19-9-4-10-22-20(19)21(27)25-11-5-8-18(16-25)24-14-12-23(13-15-24)17-6-2-1-3-7-17/h1-4,6-7,9-10,18,26H,5,8,11-16H2
• InChIKey: UZPMIXGIXDAFAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(4-phenylpiperazin-1-yl)piperidine-1-carbonyl]pyridin-3-ol
• IUPAC传统名: 2-[3-(4-phenylpiperazin-1-yl)piperidine-1-carbonyl]pyridin-3-ol
• 别名: 2-{[3-(4-phenyl-1-piperazinyl)-1-piperidinyl]carbonyl}-3-pyridinol

理论计算性质

JChem

• Acid pKa: 7.814799
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1562818
• LogD (pH = 7.4): 2.497767
• Log P: 2.3838596
• 摩尔折射率: 106.1607 cm^3
• 极化性: 40.253506 Å^3
• 极化表面积: 59.91 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: 2.17
• LOG S: -3.73
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 3