2-[1-(3-methylbut-2-en-1-yl)-4-{[1-(propan-2-yl)-1H-indol-3-yl]methyl}piperazin-2-yl]ethan-1-ol

• ChemBase编号: 727359
• 分子式: C23H35N3O
• 平均质量: 369.5435
• 单一同位素质量: 369.27801276
• SMILES: n1(cc(c2c1cccc2)CN1CC(N(CC=C(C)C)CC1)CCO)C(C)C
• Canonical SMILES: OCCC1CN(CCN1CC=C(C)C)Cc1cn(c2c1cccc2)C(C)C
• InChI: InChI=1S/C23H35N3O/c1-18(2)9-11-25-13-12-24(17-21(25)10-14-27)15-20-16-26(19(3)4)23-8-6-5-7-22(20)23/h5-9,16,19,21,27H,10-15,17H2,1-4H3
• InChIKey: XZNLTPCHZDIQHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(3-methylbut-2-en-1-yl)-4-{[1-(propan-2-yl)-1H-indol-3-yl]methyl}piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-{4-[(1-isopropylindol-3-yl)methyl]-1-(3-methylbut-2-en-1-yl)piperazin-2-yl}ethanol
• 别名: 2-[4-[(1-isopropyl-1H-indol-3-yl)methyl]-1-(3-methyl-2-buten-1-yl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5879478
• LogD (pH = 7.4): 2.2808473
• Log P: 3.6484542
• 摩尔折射率: 115.7475 cm^3
• 极化性: 45.8661 Å^3
• 极化表面积: 31.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.99
• LOG S: -3.58
• 极化表面积: 31.64 Å^2
• 可自由旋转的化学键: 6