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

• ChemBase编号: 414498
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: N1(C(=O)c2c(C1)cccc2)C(C(=O)N1CCC(c2n(ccn2)CC)CC1)CC
• Canonical SMILES: CCC(N1Cc2c(C1=O)cccc2)C(=O)N1CCC(CC1)c1nccn1CC
• InChI: InChI=1S/C22H28N4O2/c1-3-19(26-15-17-7-5-6-8-18(17)21(26)27)22(28)25-12-9-16(10-13-25)20-23-11-14-24(20)4-2/h5-8,11,14,16,19H,3-4,9-10,12-13,15H2,1-2H3
• InChIKey: WVRBCKUXZVXVDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-1-oxobutan-2-yl}-2,3-dihydro-1H-isoindol-1-one
• IUPAC传统名: 2-{1-[4-(1-ethylimidazol-2-yl)piperidin-1-yl]-1-oxobutan-2-yl}-3H-isoindol-1-one
• 别名: 2-(1-{[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]carbonyl}propyl)isoindolin-1-one

理论计算性质

JChem

• Acid pKa: 15.251876
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4044195
• LogD (pH = 7.4): 2.056125
• Log P: 2.086926
• 摩尔折射率: 109.0395 cm^3
• 极化性: 41.33478 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.48
• LOG S: -3.24
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5