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

• ChemBase编号: 825505
• 分子式: C29H32F3N3O5
• 平均质量: 559.5766896
• 单一同位素质量: 559.2294058
• SMILES: c12C(=O)N(C(=O)c1cccc2N1CC(C(=O)N2CCC(c3cc(C(F)(F)F)ccc3)(CC2)O)CCC1)CCOC
• Canonical SMILES: COCCN1C(=O)c2c(C1=O)c(ccc2)N1CCCC(C1)C(=O)N1CCC(CC1)(O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C29H32F3N3O5/c1-40-16-15-35-26(37)22-8-3-9-23(24(22)27(35)38)34-12-4-5-19(18-34)25(36)33-13-10-28(39,11-14-33)20-6-2-7-21(17-20)29(30,31)32/h2-3,6-9,17,19,39H,4-5,10-16,18H2,1H3
• InChIKey: GZIWTXCEKJNXAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.929987
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.6917057
• LogD (pH = 7.4): 2.6917443
• Log P: 2.691745
• 摩尔折射率: 143.7273 cm^3
• 极化性: 52.856827 Å^3
• 极化表面积: 90.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.35
• LOG S: -7.17
• 极化表面积: 90.39 Å^2
• 可自由旋转的化学键: 5