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

• ChemBase编号: 508033
• 分子式: C22H24N2OS
• 平均质量: 364.50376
• 单一同位素质量: 364.1609344
• SMILES: n1c(c(cc2c1cc1c(c2)CCC1)CN1CCC(CC1)O)c1sccc1
• Canonical SMILES: OC1CCN(CC1)Cc1cc2cc3CCCc3cc2nc1c1cccs1
• InChI: InChI=1S/C22H24N2OS/c25-19-6-8-24(9-7-19)14-18-12-17-11-15-3-1-4-16(15)13-20(17)23-22(18)21-5-2-10-26-21/h2,5,10-13,19,25H,1,3-4,6-9,14H2
• InChIKey: CETLSJIINJUYAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(thiophen-2-yl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}piperidin-4-ol
• IUPAC传统名: 1-{[2-(thiophen-2-yl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}piperidin-4-ol
• 别名: 1-{[2-(2-thienyl)-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): 1.2088552
• LogD (pH = 7.4): 2.924584
• Log P: 4.2082663
• 摩尔折射率: 106.7816 cm^3
• 极化性: 43.729305 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: 3.54
• LOG S: -3.87
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 3