1-{3-[(4-ethyl-1,4-diazepan-1-yl)methyl]-6-methylquinolin-2-yl}piperidin-3-ol

• ChemBase编号: 359837
• 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)CN1CCN(CCC1)CC)N1CC(O)CCC1
• Canonical SMILES: CCN1CCCN(CC1)Cc1cc2cc(C)ccc2nc1N1CCCC(C1)O
• InChI: InChI=1S/C23H34N4O/c1-3-25-9-5-10-26(13-12-25)16-20-15-19-14-18(2)7-8-22(19)24-23(20)27-11-4-6-21(28)17-27/h7-8,14-15,21,28H,3-6,9-13,16-17H2,1-2H3
• InChIKey: ZKDRXIRRXBNOBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(4-ethyl-1,4-diazepan-1-yl)methyl]-6-methylquinolin-2-yl}piperidin-3-ol
• IUPAC传统名: 1-{3-[(4-ethyl-1,4-diazepan-1-yl)methyl]-6-methylquinolin-2-yl}piperidin-3-ol
• 别名: 1-{3-[(4-ethyl-1,4-diazepan-1-yl)methyl]-6-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): -0.14374962
• LogD (pH = 7.4): 1.3779366
• Log P: 3.3275697
• 摩尔折射率: 117.4729 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.97
• LOG S: -1.81
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 4