3-{2-[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl}-2,3-dihydro-1H-isoindol-1-one

• ChemBase编号: 836714
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: C1(=O)NC(CC(=O)N2CCC(c3n(ccn3)C)CC2)c2c1cccc2
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1C)CC1NC(=O)c2c1cccc2
• InChI: InChI=1S/C19H22N4O2/c1-22-11-8-20-18(22)13-6-9-23(10-7-13)17(24)12-16-14-4-2-3-5-15(14)19(25)21-16/h2-5,8,11,13,16H,6-7,9-10,12H2,1H3,(H,21,25)
• InChIKey: NZYVVGIZGZFZTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl}-2,3-dihydro-1H-isoindol-1-one
• IUPAC传统名: 3-{2-[4-(1-methylimidazol-2-yl)piperidin-1-yl]-2-oxoethyl}-2,3-dihydroisoindol-1-one
• 别名: 3-{2-[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl}isoindolin-1-one

理论计算性质

JChem

• Acid pKa: 14.245792
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.016044779
• LogD (pH = 7.4): 0.67930156
• Log P: 0.71193504
• 摩尔折射率: 94.7459 cm^3
• 极化性: 35.8188 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.01
• LOG S: -2.97
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 3