2-methoxy-6-({4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl}methyl)phenol

• ChemBase编号: 641009
• 分子式: C20H33N3O2
• 平均质量: 347.49492
• 单一同位素质量: 347.25727731
• SMILES: N1(C(C2CCN(Cc3c(c(OC)ccc3)O)CC2)C)CCN(CC1)C
• Canonical SMILES: COc1cccc(c1O)CN1CCC(CC1)C(N1CCN(CC1)C)C
• InChI: InChI=1S/C20H33N3O2/c1-16(23-13-11-21(2)12-14-23)17-7-9-22(10-8-17)15-18-5-4-6-19(25-3)20(18)24/h4-6,16-17,24H,7-15H2,1-3H3
• InChIKey: DDHOQNAHQHZBIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-6-({4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl}methyl)phenol
• IUPAC传统名: 2-methoxy-6-({4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl}methyl)phenol
• 别名: 2-methoxy-6-({4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl}methyl)phenol

理论计算性质

JChem

• Acid pKa: 8.285142
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.2611027
• LogD (pH = 7.4): -1.3792781
• Log P: 1.0966767
• 摩尔折射率: 103.7828 cm^3
• 极化性: 40.519676 Å^3
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.14
• LOG S: -1.7
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 5