2-[1-(cyclohexylmethyl)-4-(1H-indol-2-ylmethyl)piperazin-2-yl]ethan-1-ol

• ChemBase编号: 767316
• 分子式: C22H33N3O
• 平均质量: 355.51692
• 单一同位素质量: 355.26236269
• SMILES: c1([nH]c2c(c1)cccc2)CN1CC(N(CC2CCCCC2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1CC1CCCCC1)Cc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C22H33N3O/c26-13-10-21-17-24(11-12-25(21)15-18-6-2-1-3-7-18)16-20-14-19-8-4-5-9-22(19)23-20/h4-5,8-9,14,18,21,23,26H,1-3,6-7,10-13,15-17H2
• InChIKey: LKTDSPVXGFTFGZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.470865
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.028712176
• LogD (pH = 7.4): 1.3440319
• Log P: 3.3244333
• 摩尔折射率: 108.1877 cm^3
• 极化性: 43.594795 Å^3
• 极化表面积: 42.5 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: 3
• 质子供体: 2
• Log P: 4.63
• LOG S: -2.94
• 极化表面积: 42.5 Å^2
• 可自由旋转的化学键: 6