1-{[2-(4-chlorophenyl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}piperidin-4-ol

• ChemBase编号: 423869
• 分子式: C24H25ClN2O
• 平均质量: 392.9211
• 单一同位素质量: 392.16554111
• SMILES: n1c(c(cc2c1cc1c(c2)CCC1)CN1CCC(CC1)O)c1ccc(cc1)Cl
• Canonical SMILES: OC1CCN(CC1)Cc1cc2cc3CCCc3cc2nc1c1ccc(cc1)Cl
• InChI: InChI=1S/C24H25ClN2O/c25-21-6-4-16(5-7-21)24-20(15-27-10-8-22(28)9-11-27)13-19-12-17-2-1-3-18(17)14-23(19)26-24/h4-7,12-14,22,28H,1-3,8-11,15H2
• InChIKey: GPJPJZUVMWZVHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(4-chlorophenyl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}piperidin-4-ol
• IUPAC传统名: 1-{[2-(4-chlorophenyl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}piperidin-4-ol
• 别名: 1-{[2-(4-chlorophenyl)-7,8-dihydro-6H-cyclopenta[g]quinolin-3-yl]methyl}-4-piperidinol

理论计算性质

JChem

• Acid pKa: 15.179255
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8844885
• LogD (pH = 7.4): 3.5200207
• Log P: 5.035163
• 摩尔折射率: 114.6965 cm^3
• 极化性: 46.933887 Å^3
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.28
• LOG S: -4.71
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 3