1-(3-{[(butan-2-yl)(pyridin-3-ylmethyl)amino]methyl}-1H-indol-1-yl)ethan-1-one

• ChemBase编号: 472385
• 分子式: C21H25N3O
• 平均质量: 335.4427
• 单一同位素质量: 335.19976244
• SMILES: n1(cc(c2c1cccc2)CN(Cc1cnccc1)C(CC)C)C(=O)C
• Canonical SMILES: CCC(N(Cc1cn(c2c1cccc2)C(=O)C)Cc1cccnc1)C
• InChI: InChI=1S/C21H25N3O/c1-4-16(2)23(13-18-8-7-11-22-12-18)14-19-15-24(17(3)25)21-10-6-5-9-20(19)21/h5-12,15-16H,4,13-14H2,1-3H3
• InChIKey: PTTZELQHIXMVPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[(butan-2-yl)(pyridin-3-ylmethyl)amino]methyl}-1H-indol-1-yl)ethan-1-one
• IUPAC传统名: 1-(3-{[(pyridin-3-ylmethyl)(sec-butyl)amino]methyl}indol-1-yl)ethanone
• 别名: N-[(1-acetyl-1H-indol-3-yl)methyl]-N-(pyridin-3-ylmethyl)butan-2-amine

理论计算性质

JChem

• Acid pKa: 19.986326
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.18347745
• LogD (pH = 7.4): 1.915694
• Log P: 3.1359198
• 摩尔折射率: 101.1046 cm^3
• 极化性: 40.60629 Å^3
• 极化表面积: 38.13 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: 3
• 质子供体: 0
• Log P: 3.86
• LOG S: -2.63
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6