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

• ChemBase编号: 627322
• 分子式: C25H28N2O
• 平均质量: 372.50262
• 单一同位素质量: 372.22016353
• SMILES: n1c(c(cc2c1cc1c(c2)CCC1)CN1CCC(CC1)O)c1cc(ccc1)C
• Canonical SMILES: OC1CCN(CC1)Cc1cc2cc3CCCc3cc2nc1c1cccc(c1)C
• InChI: InChI=1S/C25H28N2O/c1-17-4-2-7-20(12-17)25-22(16-27-10-8-23(28)9-11-27)14-21-13-18-5-3-6-19(18)15-24(21)26-25/h2,4,7,12-15,23,28H,3,5-6,8-11,16H2,1H3
• InChIKey: OKYDXYAENJISPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(3-methylphenyl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}piperidin-4-ol
• IUPAC传统名: 1-{[2-(3-methylphenyl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}piperidin-4-ol
• 别名: 1-{[2-(3-methylphenyl)-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): 1.7367953
• LogD (pH = 7.4): 3.3244522
• Log P: 4.9445395
• 摩尔折射率: 114.9329 cm^3
• 极化性: 46.925144 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: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.17
• LOG S: -4.47
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 3