2-{3-[(4-{[2-(hydroxymethyl)phenyl]methyl}piperazin-1-yl)methyl]-2-methyl-1H-indol-1-yl}acetamide

• ChemBase编号: 675290
• 分子式: C24H30N4O2
• 平均质量: 406.5206
• 单一同位素质量: 406.23687622
• SMILES: n1(c(c(c2c1cccc2)CN1CCN(Cc2c(CO)cccc2)CC1)C)CC(=O)N
• Canonical SMILES: OCc1ccccc1CN1CCN(CC1)Cc1c(C)n(c2c1cccc2)CC(=O)N
• InChI: InChI=1S/C24H30N4O2/c1-18-22(21-8-4-5-9-23(21)28(18)16-24(25)30)15-27-12-10-26(11-13-27)14-19-6-2-3-7-20(19)17-29/h2-9,29H,10-17H2,1H3,(H2,25,30)
• InChIKey: USWCMTDRKPIYPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[(4-{[2-(hydroxymethyl)phenyl]methyl}piperazin-1-yl)methyl]-2-methyl-1H-indol-1-yl}acetamide
• IUPAC传统名: 2-{3-[(4-{[2-(hydroxymethyl)phenyl]methyl}piperazin-1-yl)methyl]-2-methylindol-1-yl}acetamide
• 别名: 2-[3-({4-[2-(hydroxymethyl)benzyl]piperazin-1-yl}methyl)-2-methyl-1H-indol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.929235
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0950781
• LogD (pH = 7.4): 0.6191123
• Log P: 1.9119256
• 摩尔折射率: 121.119 cm^3
• 极化性: 47.633453 Å^3
• 极化表面积: 74.73 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: 2
• Log P: 2.64
• LOG S: -4.42
• 极化表面积: 74.73 Å^2
• 可自由旋转的化学键: 7