2-[(4-cyclopentyl-1,4-diazepan-1-yl)methyl]quinolin-4-ol

• ChemBase编号: 339667
• 分子式: C20H27N3O
• 平均质量: 325.44788
• 单一同位素质量: 325.2154125
• SMILES: n1c(cc(c2c1cccc2)O)CN1CCN(C2CCCC2)CCC1
• Canonical SMILES: Oc1cc(CN2CCCN(CC2)C2CCCC2)nc2c1cccc2
• InChI: InChI=1S/C20H27N3O/c24-20-14-16(21-19-9-4-3-8-18(19)20)15-22-10-5-11-23(13-12-22)17-6-1-2-7-17/h3-4,8-9,14,17H,1-2,5-7,10-13,15H2,(H,21,24)
• InChIKey: GJMCGUIRESMYGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-cyclopentyl-1,4-diazepan-1-yl)methyl]quinolin-4-ol
• IUPAC传统名: 2-[(4-cyclopentyl-1,4-diazepan-1-yl)methyl]quinolin-4-ol
• 别名: 2-[(4-cyclopentyl-1,4-diazepan-1-yl)methyl]quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.294743
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.33770627
• LogD (pH = 7.4): 0.7266008
• Log P: 2.608499
• 摩尔折射率: 97.3094 cm^3
• 极化性: 39.455387 Å^3
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.39
• LOG S: -3.46
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 3