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

• ChemBase编号: 607557
• 分子式: C26H30N2O2
• 平均质量: 402.5286
• 单一同位素质量: 402.23072821
• SMILES: n1c(c(cc2c1cc1c(c2)CCC1)CN1CCC(CC1)(O)CO)c1cc(ccc1)C
• Canonical SMILES: OCC1(O)CCN(CC1)Cc1cc2cc3CCCc3cc2nc1c1cccc(c1)C
• InChI: InChI=1S/C26H30N2O2/c1-18-4-2-7-21(12-18)25-23(16-28-10-8-26(30,17-29)9-11-28)14-22-13-19-5-3-6-20(19)15-24(22)27-25/h2,4,7,12-15,29-30H,3,5-6,8-11,16-17H2,1H3
• InChIKey: IALLJRFGSKNDBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(hydroxymethyl)-1-{[2-(3-methylphenyl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}piperidin-4-ol
• IUPAC传统名: 4-(hydroxymethyl)-1-{[2-(3-methylphenyl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}piperidin-4-ol
• 别名: 4-(hydroxymethyl)-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: 13.807699
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.080044
• LogD (pH = 7.4): 2.7498248
• Log P: 4.178206
• 摩尔折射率: 121.1148 cm^3
• 极化性: 49.326122 Å^3
• 极化表面积: 56.59 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: 2
• Log P: 3.57
• LOG S: -4.17
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 4