2-[1-(cyclohexylmethyl)-4-(isoquinolin-5-ylmethyl)piperazin-2-yl]ethan-1-ol

• ChemBase编号: 736410
• 分子式: C23H33N3O
• 平均质量: 367.52762
• 单一同位素质量: 367.26236269
• SMILES: N1(C(CN(Cc2c3c(cncc3)ccc2)CC1)CCO)CC1CCCCC1
• Canonical SMILES: OCCC1CN(CCN1CC1CCCCC1)Cc1cccc2c1ccnc2
• InChI: InChI=1S/C23H33N3O/c27-14-10-22-18-25(12-13-26(22)16-19-5-2-1-3-6-19)17-21-8-4-7-20-15-24-11-9-23(20)21/h4,7-9,11,15,19,22,27H,1-3,5-6,10,12-14,16-18H2
• InChIKey: JAQZJPCZJWIYOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(cyclohexylmethyl)-4-(isoquinolin-5-ylmethyl)piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(cyclohexylmethyl)-4-(isoquinolin-5-ylmethyl)piperazin-2-yl]ethanol
• 别名: 2-[1-(cyclohexylmethyl)-4-(5-isoquinolinylmethyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921761
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.41689277
• LogD (pH = 7.4): 0.95568854
• Log P: 3.0774746
• 摩尔折射率: 111.517 cm^3
• 极化性: 45.0058 Å^3
• 极化表面积: 39.6 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: 4
• 质子供体: 1
• Log P: 4.32
• LOG S: -2.2
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 6