1-[6-methyl-3-({methyl[2-(pyrrolidin-1-yl)ethyl]amino}methyl)quinolin-2-yl]piperidin-3-ol

• ChemBase编号: 499031
• 分子式: C23H34N4O
• 平均质量: 382.54226
• 单一同位素质量: 382.27326173
• SMILES: c1(c(cc2c(n1)ccc(c2)C)CN(CCN1CCCC1)C)N1CC(O)CCC1
• Canonical SMILES: CN(Cc1cc2cc(C)ccc2nc1N1CCCC(C1)O)CCN1CCCC1
• InChI: InChI=1S/C23H34N4O/c1-18-7-8-22-19(14-18)15-20(16-25(2)12-13-26-9-3-4-10-26)23(24-22)27-11-5-6-21(28)17-27/h7-8,14-15,21,28H,3-6,9-13,16-17H2,1-2H3
• InChIKey: CAOIOFMBAXSYCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-methyl-3-({methyl[2-(pyrrolidin-1-yl)ethyl]amino}methyl)quinolin-2-yl]piperidin-3-ol
• IUPAC传统名: 1-[6-methyl-3-({methyl[2-(pyrrolidin-1-yl)ethyl]amino}methyl)quinolin-2-yl]piperidin-3-ol
• 别名: 1-[6-methyl-3-({methyl[2-(1-pyrrolidinyl)ethyl]amino}methyl)-2-quinolinyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.869816
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.016226085
• LogD (pH = 7.4): 1.4483247
• Log P: 3.4881246
• 摩尔折射率: 117.3689 cm^3
• 极化性: 46.04038 Å^3
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.33
• LOG S: -2.12
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 6