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

• ChemBase编号: 516419
• 分子式: C18H26ClN3O2
• 平均质量: 351.87094
• 单一同位素质量: 351.17135477
• SMILES: C(=O)(c1c(cc(cc1)Cl)O)N1CC(CN2CCN(CC2)C)CCC1
• Canonical SMILES: CN1CCN(CC1)CC1CCCN(C1)C(=O)c1ccc(cc1O)Cl
• InChI: InChI=1S/C18H26ClN3O2/c1-20-7-9-21(10-8-20)12-14-3-2-6-22(13-14)18(24)16-5-4-15(19)11-17(16)23/h4-5,11,14,23H,2-3,6-10,12-13H2,1H3
• InChIKey: YNHROBNBBHTVEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-2-{3-[(4-methylpiperazin-1-yl)methyl]piperidine-1-carbonyl}phenol
• IUPAC传统名: 5-chloro-2-{3-[(4-methylpiperazin-1-yl)methyl]piperidine-1-carbonyl}phenol
• 别名: 5-chloro-2-({3-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl}carbonyl)phenol

理论计算性质

JChem

• Acid pKa: 7.3754253
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.20926754
• LogD (pH = 7.4): 1.2809561
• Log P: 1.4318638
• 摩尔折射率: 97.9359 cm^3
• 极化性: 37.499405 Å^3
• 极化表面积: 47.02 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: 1.42
• LOG S: -2.4
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 3