6-[3-(4-phenylpiperazin-1-yl)piperidine-1-carbonyl]pyridin-3-ol

• ChemBase编号: 788647
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: N1(C(=O)c2ncc(cc2)O)CC(N2CCN(CC2)c2ccccc2)CCC1
• Canonical SMILES: Oc1ccc(nc1)C(=O)N1CCCC(C1)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C21H26N4O2/c26-19-8-9-20(22-15-19)21(27)25-10-4-7-18(16-25)24-13-11-23(12-14-24)17-5-2-1-3-6-17/h1-3,5-6,8-9,15,18,26H,4,7,10-14,16H2
• InChIKey: BYRMMPFJYMPOJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(4-phenylpiperazin-1-yl)piperidine-1-carbonyl]pyridin-3-ol
• IUPAC传统名: 6-[3-(4-phenylpiperazin-1-yl)piperidine-1-carbonyl]pyridin-3-ol
• 别名: 6-{[3-(4-phenyl-1-piperazinyl)-1-piperidinyl]carbonyl}-3-pyridinol

理论计算性质

JChem

• Acid pKa: 8.007251
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.39918527
• LogD (pH = 7.4): 1.8914298
• Log P: 1.87345
• 摩尔折射率: 106.1607 cm^3
• 极化性: 40.251347 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: 1.8
• LOG S: -3.41
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 3