5-chloro-2-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]phenol

• ChemBase编号: 614774
• 分子式: C17H24ClN3O2
• 平均质量: 337.84436
• 单一同位素质量: 337.1557047
• SMILES: c1(C(=O)N2CCN(C3CCN(CC3)C)CC2)c(cc(cc1)Cl)O
• Canonical SMILES: CN1CCC(CC1)N1CCN(CC1)C(=O)c1ccc(cc1O)Cl
• InChI: InChI=1S/C17H24ClN3O2/c1-19-6-4-14(5-7-19)20-8-10-21(11-9-20)17(23)15-3-2-13(18)12-16(15)22/h2-3,12,14,22H,4-11H2,1H3
• InChIKey: DYPYLRXEQYOTIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-2-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]phenol
• IUPAC传统名: 5-chloro-2-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]phenol
• 别名: 5-chloro-2-{[4-(1-methylpiperidin-4-yl)piperazin-1-yl]carbonyl}phenol

理论计算性质

JChem

• Acid pKa: 7.432416
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3811781
• LogD (pH = 7.4): 0.6044684
• Log P: 0.8036242
• 摩尔折射率: 93.2167 cm^3
• 极化性: 35.661945 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.03
• LOG S: -2.82
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 2