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

• ChemBase编号: 676844
• 分子式: C31H34F3N3O5
• 平均质量: 585.6139696
• 单一同位素质量: 585.24505586
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N2CCC(c3cc(C(F)(F)F)ccc3)(CC2)O)CCC1)CC1OCCC1
• Canonical SMILES: O=C(C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)CC1CCCO1)N1CCC(CC1)(O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C31H34F3N3O5/c32-31(33,34)22-7-1-6-21(17-22)30(41)11-14-35(15-12-30)27(38)20-5-3-13-36(18-20)25-10-2-9-24-26(25)29(40)37(28(24)39)19-23-8-4-16-42-23/h1-2,6-7,9-10,17,20,23,41H,3-5,8,11-16,18-19H2
• InChIKey: LLFTXYXDHFWUMH-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-(oxolan-2-ylmethyl)-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-(oxolan-2-ylmethyl)isoindole-1,3-dione
• 别名: 4-[3-({4-hydroxy-4-[3-(trifluoromethyl)phenyl]-1-piperidinyl}carbonyl)-1-piperidinyl]-2-(tetrahydro-2-furanylmethyl)-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): 3.1572702
• LogD (pH = 7.4): 3.1573088
• Log P: 3.1573095
• 摩尔折射率: 150.9385 cm^3
• 极化性: 55.795105 Å^3
• 极化表面积: 90.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.82
• LOG S: -8.15
• 极化表面积: 90.39 Å^2
• 可自由旋转的化学键: 5