1-(6-methyl-3-{[4-(propan-2-yl)piperazin-1-yl]methyl}quinolin-2-yl)piperidin-3-ol

• ChemBase编号: 776463
• 分子式: C23H34N4O
• 平均质量: 382.54226
• 单一同位素质量: 382.27326173
• SMILES: c1(c(cc2c(n1)ccc(c2)C)CN1CCN(CC1)C(C)C)N1CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)c1nc2ccc(cc2cc1CN1CCN(CC1)C(C)C)C
• InChI: InChI=1S/C23H34N4O/c1-17(2)26-11-9-25(10-12-26)15-20-14-19-13-18(3)6-7-22(19)24-23(20)27-8-4-5-21(28)16-27/h6-7,13-14,17,21,28H,4-5,8-12,15-16H2,1-3H3
• InChIKey: RFHBMPWBRQYFPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-methyl-3-{[4-(propan-2-yl)piperazin-1-yl]methyl}quinolin-2-yl)piperidin-3-ol
• IUPAC传统名: 1-{3-[(4-isopropylpiperazin-1-yl)methyl]-6-methylquinolin-2-yl}piperidin-3-ol
• 别名: 1-{3-[(4-isopropyl-1-piperazinyl)methyl]-6-methyl-2-quinolinyl}-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.869814
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6902271
• LogD (pH = 7.4): 2.4440362
• Log P: 3.684185
• 摩尔折射率: 117.0263 cm^3
• 极化性: 46.04038 Å^3
• 极化表面积: 42.84 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: 1
• Log P: 0.57
• LOG S: -1.47
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 4