2-(3-acetyl-1H-indol-1-yl)-1-(1,2,3,6-tetrahydropyridin-1-yl)butan-1-one

• ChemBase编号: 437452
• 分子式: C19H22N2O2
• 平均质量: 310.39018
• 单一同位素质量: 310.16812795
• SMILES: n1(cc(c2c1cccc2)C(=O)C)C(C(=O)N1CC=CCC1)CC
• Canonical SMILES: CCC(n1cc(c2c1cccc2)C(=O)C)C(=O)N1CCC=CC1
• InChI: InChI=1S/C19H22N2O2/c1-3-17(19(23)20-11-7-4-8-12-20)21-13-16(14(2)22)15-9-5-6-10-18(15)21/h4-7,9-10,13,17H,3,8,11-12H2,1-2H3
• InChIKey: KFSAFHDLDIPGIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-acetyl-1H-indol-1-yl)-1-(1,2,3,6-tetrahydropyridin-1-yl)butan-1-one
• IUPAC传统名: 2-(3-acetylindol-1-yl)-1-(3,6-dihydro-2H-pyridin-1-yl)butan-1-one
• 别名: 1-{1-[1-(3,6-dihydropyridin-1(2H)-ylcarbonyl)propyl]-1H-indol-3-yl}ethanone

理论计算性质

JChem

• Acid pKa: 15.712282
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.707363
• LogD (pH = 7.4): 2.707363
• Log P: 2.707363
• 摩尔折射率: 92.2667 cm^3
• 极化性: 36.104256 Å^3
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.03
• LOG S: -4.05
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 4