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

• ChemBase编号: 342807
• 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)CN1CC(O)(CO)CCC1)c1cc(ccc1)C
• Canonical SMILES: OCC1(O)CCCN(C1)Cc1cc2cc3CCCc3cc2nc1c1cccc(c1)C
• InChI: InChI=1S/C26H30N2O2/c1-18-5-2-8-21(11-18)25-23(15-28-10-4-9-26(30,16-28)17-29)13-22-12-19-6-3-7-20(19)14-24(22)27-25/h2,5,8,11-14,29-30H,3-4,6-7,9-10,15-17H2,1H3
• InChIKey: DDTLDTHHJNJSFJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.575351
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4181758
• LogD (pH = 7.4): 2.9963145
• Log P: 4.635609
• 摩尔折射率: 120.894 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: 3.98
• LOG S: -4.53
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 4