1-(1-methyl-5-{[3-(2-methylphenyl)piperidin-1-yl]methyl}-1H-pyrrol-3-yl)ethan-1-one

• ChemBase编号: 743839
• 分子式: C20H26N2O
• 平均质量: 310.43324
• 单一同位素质量: 310.20451346
• SMILES: c1(cn(c(c1)CN1CC(c2c(C)cccc2)CCC1)C)C(=O)C
• Canonical SMILES: Cn1cc(cc1CN1CCCC(C1)c1ccccc1C)C(=O)C
• InChI: InChI=1S/C20H26N2O/c1-15-7-4-5-9-20(15)17-8-6-10-22(13-17)14-19-11-18(16(2)23)12-21(19)3/h4-5,7,9,11-12,17H,6,8,10,13-14H2,1-3H3
• InChIKey: RWKYFESFBMWHJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methyl-5-{[3-(2-methylphenyl)piperidin-1-yl]methyl}-1H-pyrrol-3-yl)ethan-1-one
• IUPAC传统名: 1-(1-methyl-5-{[3-(2-methylphenyl)piperidin-1-yl]methyl}pyrrol-3-yl)ethanone
• 别名: 1-(1-methyl-5-{[3-(2-methylphenyl)piperidin-1-yl]methyl}-1H-pyrrol-3-yl)ethanone

理论计算性质

JChem

• Acid pKa: 15.896891
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.83147895
• LogD (pH = 7.4): 2.6026464
• Log P: 3.5584157
• 摩尔折射率: 96.2863 cm^3
• 极化性: 36.686363 Å^3
• 极化表面积: 25.24 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: 3.15
• LOG S: -3.15
• 极化表面积: 25.24 Å^2
• 可自由旋转的化学键: 4