3-chloro-4-({4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl}methyl)phenol

• ChemBase编号: 470472
• 分子式: C19H30ClN3O
• 平均质量: 351.914
• 单一同位素质量: 351.20774028
• SMILES: N1(C(C2CCN(Cc3c(cc(cc3)O)Cl)CC2)C)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(C1CCN(CC1)Cc1ccc(cc1Cl)O)C
• InChI: InChI=1S/C19H30ClN3O/c1-15(23-11-9-21(2)10-12-23)16-5-7-22(8-6-16)14-17-3-4-18(24)13-19(17)20/h3-4,13,15-16,24H,5-12,14H2,1-2H3
• InChIKey: XHCXFSVJFNJSSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-4-({4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl}methyl)phenol
• IUPAC传统名: 3-chloro-4-({4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl}methyl)phenol
• 别名: 3-chloro-4-({4-[1-(4-methyl-1-piperazinyl)ethyl]-1-piperidinyl}methyl)phenol

理论计算性质

JChem

• Acid pKa: 8.729349
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.515673
• LogD (pH = 7.4): 0.45218047
• Log P: 1.9264178
• 摩尔折射率: 102.1244 cm^3
• 极化性: 39.862026 Å^3
• 极化表面积: 29.95 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: 4
• 质子供体: 1
• Log P: 2.22
• LOG S: -2.07
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 4