2-{3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidine-1-carbonyl}pyridin-3-ol

• ChemBase编号: 751074
• 分子式: C22H28N4O3
• 平均质量: 396.48272
• 单一同位素质量: 396.21614078
• SMILES: C(=O)(c1ncccc1O)N1CC(N2CCN(c3ccc(cc3)OC)CC2)CCC1
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)C(=O)c1ncccc1O
• InChI: InChI=1S/C22H28N4O3/c1-29-19-8-6-17(7-9-19)24-12-14-25(15-13-24)18-4-3-11-26(16-18)22(28)21-20(27)5-2-10-23-21/h2,5-10,18,27H,3-4,11-16H2,1H3
• InChIKey: TXYVNDRVACIGBT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.7805796
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0609688
• LogD (pH = 7.4): 2.3692296
• Log P: 2.2700188
• 摩尔折射率: 112.6239 cm^3
• 极化性: 42.775543 Å^3
• 极化表面积: 69.14 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: 5
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.78
• 极化表面积: 69.14 Å^2
• 可自由旋转的化学键: 4