5-chloro-2-{4-[(3-methylpyridin-2-yl)methyl]piperazine-1-carbonyl}phenol

• ChemBase编号: 660464
• 分子式: C18H20ClN3O2
• 平均质量: 345.8233
• 单一同位素质量: 345.12440458
• SMILES: c1(C(=O)N2CCN(Cc3ncccc3C)CC2)c(cc(cc1)Cl)O
• Canonical SMILES: Clc1ccc(c(c1)O)C(=O)N1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C18H20ClN3O2/c1-13-3-2-6-20-16(13)12-21-7-9-22(10-8-21)18(24)15-5-4-14(19)11-17(15)23/h2-6,11,23H,7-10,12H2,1H3
• InChIKey: QUGJGPQMVFDSCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-2-{4-[(3-methylpyridin-2-yl)methyl]piperazine-1-carbonyl}phenol
• IUPAC传统名: 5-chloro-2-{4-[(3-methylpyridin-2-yl)methyl]piperazine-1-carbonyl}phenol
• 别名: 5-chloro-2-({4-[(3-methyl-2-pyridinyl)methyl]-1-piperazinyl}carbonyl)phenol

理论计算性质

JChem

• Acid pKa: 7.441368
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7488256
• LogD (pH = 7.4): 2.8803418
• Log P: 3.0139623
• 摩尔折射率: 94.7403 cm^3
• 极化性: 36.113213 Å^3
• 极化表面积: 56.67 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: 1.95
• LOG S: -1.51
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 3