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

• ChemBase编号: 380069
• 分子式: C23H29N5O
• 平均质量: 391.50926
• 单一同位素质量: 391.23721057
• SMILES: c1(cn(c2c1cccc2)CCC(=O)N)CN1CCN(Cc2ncccc2C)CC1
• Canonical SMILES: NC(=O)CCn1cc(c2c1cccc2)CN1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C23H29N5O/c1-18-5-4-9-25-21(18)17-27-13-11-26(12-14-27)15-19-16-28(10-8-23(24)29)22-7-3-2-6-20(19)22/h2-7,9,16H,8,10-15,17H2,1H3,(H2,24,29)
• InChIKey: VNYRBNUQQUDJSU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.47388
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6104203
• LogD (pH = 7.4): 1.195749
• Log P: 2.0939476
• 摩尔折射率: 116.2149 cm^3
• 极化性: 46.13063 Å^3
• 极化表面积: 67.39 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: 2.48
• LOG S: -2.87
• 极化表面积: 67.39 Å^2
• 可自由旋转的化学键: 7