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

• ChemBase编号: 418900
• 分子式: C23H29N5O
• 平均质量: 391.50926
• 单一同位素质量: 391.23721057
• SMILES: n1(c(c(c2c1cccc2)CN1CCN(Cc2ncccc2C)CC1)C)CC(=O)N
• Canonical SMILES: NC(=O)Cn1c(C)c(c2c1cccc2)CN1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C23H29N5O/c1-17-6-5-9-25-21(17)15-27-12-10-26(11-13-27)14-20-18(2)28(16-23(24)29)22-8-4-3-7-19(20)22/h3-9H,10-16H2,1-2H3,(H2,24,29)
• InChIKey: NRQFQLAHKKUCBF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.34764
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8346621
• LogD (pH = 7.4): 0.9538879
• Log P: 2.0564961
• 摩尔折射率: 116.6652 cm^3
• 极化性: 46.048527 Å^3
• 极化表面积: 67.39 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: 1
• Log P: 2.68
• LOG S: -3.04
• 极化表面积: 67.39 Å^2
• 可自由旋转的化学键: 6