4-chloro-2-{4-[hydroxy(pyridin-2-yl)methyl]piperidine-1-carbonyl}phenol

• ChemBase编号: 781852
• 分子式: C18H19ClN2O3
• 平均质量: 346.80806
• 单一同位素质量: 346.10842016
• SMILES: c1(C(=O)N2CCC(C(c3ncccc3)O)CC2)c(ccc(c1)Cl)O
• Canonical SMILES: Clc1ccc(c(c1)C(=O)N1CCC(CC1)C(c1ccccn1)O)O
• InChI: InChI=1S/C18H19ClN2O3/c19-13-4-5-16(22)14(11-13)18(24)21-9-6-12(7-10-21)17(23)15-3-1-2-8-20-15/h1-5,8,11-12,17,22-23H,6-7,9-10H2
• InChIKey: MIZMDSPDHIOOJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-2-{4-[hydroxy(pyridin-2-yl)methyl]piperidine-1-carbonyl}phenol
• IUPAC传统名: 4-chloro-2-{4-[hydroxy(pyridin-2-yl)methyl]piperidine-1-carbonyl}phenol
• 别名: 4-chloro-2-({4-[hydroxy(pyridin-2-yl)methyl]piperidin-1-yl}carbonyl)phenol

理论计算性质

JChem

• Acid pKa: 7.647836
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.748184
• LogD (pH = 7.4): 2.6070766
• Log P: 2.8006067
• 摩尔折射率: 91.9366 cm^3
• 极化性: 35.290897 Å^3
• 极化表面积: 73.66 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: 2
• Log P: 1.6
• LOG S: -1.22
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 3