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

• ChemBase编号: 789952
• 分子式: C31H30F3N3O4S
• 平均质量: 597.6478096
• 单一同位素质量: 597.19091212
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N2CCC(c3cc(C(F)(F)F)ccc3)(CC2)O)CCC1)Cc1cscc1
• Canonical SMILES: O=C(C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)Cc1cscc1)N1CCC(CC1)(O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C31H30F3N3O4S/c32-31(33,34)23-6-1-5-22(16-23)30(41)10-13-35(14-11-30)27(38)21-4-3-12-36(18-21)25-8-2-7-24-26(25)29(40)37(28(24)39)17-20-9-15-42-19-20/h1-2,5-9,15-16,19,21,41H,3-4,10-14,17-18H2
• InChIKey: KZRXVWODMDVUNA-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-(thiophen-3-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-(thiophen-3-ylmethyl)isoindole-1,3-dione
• 别名: 4-[3-({4-hydroxy-4-[3-(trifluoromethyl)phenyl]-1-piperidinyl}carbonyl)-1-piperidinyl]-2-(3-thienylmethyl)-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• Acid pKa: 13.929987
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.2435966
• LogD (pH = 7.4): 4.243635
• Log P: 4.2436357
• 摩尔折射率: 154.4022 cm^3
• 极化性: 56.69693 Å^3
• 极化表面积: 81.16 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: 4
• 质子供体: 1
• Log P: 4.99
• LOG S: -8.87
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 5