N-{[1-(1H-indol-2-ylmethyl)pyrrolidin-3-yl]methyl}-4-methylpyridine-3-carboxamide

• ChemBase编号: 583815
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: c1([nH]c2c(c1)cccc2)CN1CC(CNC(=O)c2c(ccnc2)C)CC1
• Canonical SMILES: O=C(c1cnccc1C)NCC1CCN(C1)Cc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C21H24N4O/c1-15-6-8-22-12-19(15)21(26)23-11-16-7-9-25(13-16)14-18-10-17-4-2-3-5-20(17)24-18/h2-6,8,10,12,16,24H,7,9,11,13-14H2,1H3,(H,23,26)
• InChIKey: AJVFHWSXWIZNKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(1H-indol-2-ylmethyl)pyrrolidin-3-yl]methyl}-4-methylpyridine-3-carboxamide
• IUPAC传统名: N-{[1-(1H-indol-2-ylmethyl)pyrrolidin-3-yl]methyl}-4-methylpyridine-3-carboxamide
• 别名: N-{[1-(1H-indol-2-ylmethyl)pyrrolidin-3-yl]methyl}-4-methylnicotinamide

理论计算性质

JChem

• Acid pKa: 14.152114
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.8210271
• LogD (pH = 7.4): 0.9534807
• Log P: 2.1709423
• 摩尔折射率: 104.0633 cm^3
• 极化性: 40.697296 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.25
• LOG S: -3.66
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5