2-{1-[1-(propan-2-yl)piperidin-4-yl]-4-(quinolin-8-ylmethyl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 457409
• 分子式: C24H36N4O
• 平均质量: 396.56884
• 单一同位素质量: 396.28891179
• SMILES: N1(C(CN(Cc2c3ncccc3ccc2)CC1)CCO)C1CCN(CC1)C(C)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C(C)C)Cc1cccc2c1nccc2
• InChI: InChI=1S/C24H36N4O/c1-19(2)27-12-8-22(9-13-27)28-15-14-26(18-23(28)10-16-29)17-21-6-3-5-20-7-4-11-25-24(20)21/h3-7,11,19,22-23,29H,8-10,12-18H2,1-2H3
• InChIKey: CFKRQYPJZJUFKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[1-(propan-2-yl)piperidin-4-yl]-4-(quinolin-8-ylmethyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-[1-(1-isopropylpiperidin-4-yl)-4-(quinolin-8-ylmethyl)piperazin-2-yl]ethanol
• 别名: 2-[1-(1-isopropyl-4-piperidinyl)-4-(8-quinolinylmethyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.9623206
• LogD (pH = 7.4): -0.95119464
• Log P: 2.1492307
• 摩尔折射率: 120.0185 cm^3
• 极化性: 48.37735 Å^3
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.78
• LOG S: -1.43
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 5