4-[3-(3-hydroxypiperidine-1-carbonyl)piperidin-1-yl]-2-{[3-(trifluoromethyl)phenyl]methyl}-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 512425
• 分子式: C27H28F3N3O4
• 平均质量: 515.5241296
• 单一同位素质量: 515.20319105
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N2CC(O)CCC2)CCC1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: OC1CCCN(C1)C(=O)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C27H28F3N3O4/c28-27(29,30)19-7-1-5-17(13-19)14-33-25(36)21-9-2-10-22(23(21)26(33)37)31-11-3-6-18(15-31)24(35)32-12-4-8-20(34)16-32/h1-2,5,7,9-10,13,18,20,34H,3-4,6,8,11-12,14-16H2
• InChIKey: WUMROLXURGTYGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(3-hydroxypiperidine-1-carbonyl)piperidin-1-yl]-2-{[3-(trifluoromethyl)phenyl]methyl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-[3-(3-hydroxypiperidine-1-carbonyl)piperidin-1-yl]-2-{[3-(trifluoromethyl)phenyl]methyl}isoindole-1,3-dione
• 别名: 4-{3-[(3-hydroxy-1-piperidinyl)carbonyl]-1-piperidinyl}-2-[3-(trifluoromethyl)benzyl]-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• Acid pKa: 14.867482
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2723157
• LogD (pH = 7.4): 3.2723541
• Log P: 3.2723546
• 摩尔折射率: 132.5734 cm^3
• 极化性: 48.466545 Å^3
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.69
• LOG S: -6.39
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 4