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

• ChemBase编号: 356556
• 分子式: C30H29F3N4O4S
• 平均质量: 598.6358696
• 单一同位素质量: 598.18616109
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N2CCC(c3cc(C(F)(F)F)ccc3)(CC2)O)CCC1)Cc1nccs1
• Canonical SMILES: O=C(C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)Cc1nccs1)N1CCC(CC1)(O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C30H29F3N4O4S/c31-30(32,33)21-6-1-5-20(16-21)29(41)9-13-35(14-10-29)26(38)19-4-3-12-36(17-19)23-8-2-7-22-25(23)28(40)37(27(22)39)18-24-34-11-15-42-24/h1-2,5-8,11,15-16,19,41H,3-4,9-10,12-14,17-18H2
• InChIKey: XDYKEROUJRYENG-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-(1,3-thiazol-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-(1,3-thiazol-2-ylmethyl)isoindole-1,3-dione
• 别名: 4-[3-({4-hydroxy-4-[3-(trifluoromethyl)phenyl]-1-piperidinyl}carbonyl)-1-piperidinyl]-2-(1,3-thiazol-2-ylmethyl)-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): 3.1949253
• LogD (pH = 7.4): 3.19515
• Log P: 3.1951528
• 摩尔折射率: 151.8318 cm^3
• 极化性: 55.88179 Å^3
• 极化表面积: 94.05 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: 3.69
• LOG S: -8.27
• 极化表面积: 94.05 Å^2
• 可自由旋转的化学键: 5