1-[2-({4-methyl-6H,7H,8H-cyclopenta[g]quinolin-2-yl}amino)ethyl]piperidin-4-ol

• ChemBase编号: 480156
• 分子式: C20H27N3O
• 平均质量: 325.44788
• 单一同位素质量: 325.2154125
• SMILES: c12nc(cc(c1cc1c(c2)CCC1)C)NCCN1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)CCNc1cc(C)c2c(n1)cc1c(c2)CCC1
• InChI: InChI=1S/C20H27N3O/c1-14-11-20(21-7-10-23-8-5-17(24)6-9-23)22-19-13-16-4-2-3-15(16)12-18(14)19/h11-13,17,24H,2-10H2,1H3,(H,21,22)
• InChIKey: GXGFSPDKQFUTIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({4-methyl-6H,7H,8H-cyclopenta[g]quinolin-2-yl}amino)ethyl]piperidin-4-ol
• IUPAC传统名: 1-[2-({4-methyl-6H,7H,8H-cyclopenta[g]quinolin-2-yl}amino)ethyl]piperidin-4-ol
• 别名: 1-{2-[(4-methyl-7,8-dihydro-6H-cyclopenta[g]quinolin-2-yl)amino]ethyl}piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.179287
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.3833242
• LogD (pH = 7.4): 2.0131016
• Log P: 3.055947
• 摩尔折射率: 100.1524 cm^3
• 极化性: 38.820423 Å^3
• 极化表面积: 48.39 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: 3
• 质子供体: 2
• Log P: 3.35
• LOG S: -3.43
• 极化表面积: 48.39 Å^2
• 可自由旋转的化学键: 4