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

• ChemBase编号: 480735
• 分子式: C17H25N3O
• 平均质量: 287.3999
• 单一同位素质量: 287.19976244
• SMILES: c1([nH]c2c(c1C)cccc2)CN1CC(N(CC1)C)CCO
• Canonical SMILES: OCCC1CN(CCN1C)Cc1[nH]c2c(c1C)cccc2
• InChI: InChI=1S/C17H25N3O/c1-13-15-5-3-4-6-16(15)18-17(13)12-20-9-8-19(2)14(11-20)7-10-21/h3-6,14,18,21H,7-12H2,1-2H3
• InChIKey: DVQXEJNAGBXAKD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.863756
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.1246225
• LogD (pH = 7.4): 0.6329543
• Log P: 1.7235714
• 摩尔折射率: 87.4839 cm^3
• 极化性: 35.0218 Å^3
• 极化表面积: 42.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.53
• LOG S: -1.33
• 极化表面积: 42.5 Å^2
• 可自由旋转的化学键: 4