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

• ChemBase编号: 593693
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: c1(nc2c([nH]1)cccc2)C1CN(Cc2n(cc(c2)C(=O)C)C)CCC1
• Canonical SMILES: Cn1cc(cc1CN1CCCC(C1)c1nc2c([nH]1)cccc2)C(=O)C
• InChI: InChI=1S/C20H24N4O/c1-14(25)16-10-17(23(2)11-16)13-24-9-5-6-15(12-24)20-21-18-7-3-4-8-19(18)22-20/h3-4,7-8,10-11,15H,5-6,9,12-13H2,1-2H3,(H,21,22)
• InChIKey: CVLXZRQXXRXJGZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.281779
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.029120054
• LogD (pH = 7.4): 1.9203839
• Log P: 2.530784
• 摩尔折射率: 99.5299 cm^3
• 极化性: 39.234974 Å^3
• 极化表面积: 53.92 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: 3
• 质子供体: 1
• Log P: 2.08
• LOG S: -2.42
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 4