2-{4-[(3-methyl-1H-indol-2-yl)methyl]-1-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 827145
• 分子式: C23H30N4O
• 平均质量: 378.5105
• 单一同位素质量: 378.2419616
• SMILES: c1([nH]c2c(c1C)cccc2)CN1CC(N(Cc2nc(ccc2)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(n1)C)Cc1[nH]c2c(c1C)cccc2
• InChI: InChI=1S/C23H30N4O/c1-17-6-5-7-19(24-17)14-27-12-11-26(15-20(27)10-13-28)16-23-18(2)21-8-3-4-9-22(21)25-23/h3-9,20,25,28H,10-16H2,1-2H3
• InChIKey: LEHLBDNKHAKNPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(3-methyl-1H-indol-2-yl)methyl]-1-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(3-methyl-1H-indol-2-yl)methyl]-1-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{4-[(3-methyl-1H-indol-2-yl)methyl]-1-[(6-methyl-2-pyridinyl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.863726
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.0078510465
• LogD (pH = 7.4): 1.8087696
• Log P: 2.4432142
• 摩尔折射率: 114.0089 cm^3
• 极化性: 45.486515 Å^3
• 极化表面积: 55.39 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: 2
• Log P: 3.22
• LOG S: -2.92
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 6