2-{3-[3-(1H-imidazol-2-yl)piperidine-1-carbonyl]phenyl}-5,6-dimethyl-2,3-dihydro-1H-isoindole

• ChemBase编号: 619109
• 分子式: C25H28N4O
• 平均质量: 400.51602
• 单一同位素质量: 400.22631154
• SMILES: N1(Cc2c(C1)cc(c(c2)C)C)c1cc(C(=O)N2CC(c3ncc[nH]3)CCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)N1Cc2c(C1)cc(c(c2)C)C)N1CCCC(C1)c1ncc[nH]1
• InChI: InChI=1S/C25H28N4O/c1-17-11-21-15-29(16-22(21)12-18(17)2)23-7-3-5-19(13-23)25(30)28-10-4-6-20(14-28)24-26-8-9-27-24/h3,5,7-9,11-13,20H,4,6,10,14-16H2,1-2H3,(H,26,27)
• InChIKey: ZJJZQXWKFXOWMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[3-(1H-imidazol-2-yl)piperidine-1-carbonyl]phenyl}-5,6-dimethyl-2,3-dihydro-1H-isoindole
• IUPAC传统名: 2-{3-[3-(1H-imidazol-2-yl)piperidine-1-carbonyl]phenyl}-5,6-dimethyl-1,3-dihydroisoindole
• 别名: 2-(3-{[3-(1H-imidazol-2-yl)piperidin-1-yl]carbonyl}phenyl)-5,6-dimethylisoindoline

理论计算性质

JChem

• Acid pKa: 12.868147
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5560057
• LogD (pH = 7.4): 4.2693033
• Log P: 4.31203
• 摩尔折射率: 121.6457 cm^3
• 极化性: 45.25995 Å^3
• 极化表面积: 52.23 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: 2
• 质子供体: 1
• Log P: 2.4
• LOG S: -4.17
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3