4-(4-{1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}piperidin-1-yl)-2-{[3-(trifluoromethyl)phenyl]methyl}-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 373159
• 分子式: C33H29F3N4O3
• 平均质量: 586.6035696
• 单一同位素质量: 586.21917547
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N2Cc3c(c4c([nH]3)cccc4)CC2)CC1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(N1CCc2c(C1)[nH]c1c2cccc1)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C33H29F3N4O3/c34-33(35,36)22-6-3-5-20(17-22)18-40-31(42)25-8-4-10-28(29(25)32(40)43)38-14-11-21(12-15-38)30(41)39-16-13-24-23-7-1-2-9-26(23)37-27(24)19-39/h1-10,17,21,37H,11-16,18-19H2
• InChIKey: ZNCICFFHOSSCOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}piperidin-1-yl)-2-{[3-(trifluoromethyl)phenyl]methyl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-(4-{1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}piperidin-1-yl)-2-{[3-(trifluoromethyl)phenyl]methyl}isoindole-1,3-dione
• 别名: 4-[4-(1,3,4,9-tetrahydro-2H-beta-carbolin-2-ylcarbonyl)-1-piperidinyl]-2-[3-(trifluoromethyl)benzyl]-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• Acid pKa: 15.368791
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.1239886
• LogD (pH = 7.4): 5.124108
• Log P: 5.1241093
• 摩尔折射率: 158.1101 cm^3
• 极化性: 58.777653 Å^3
• 极化表面积: 76.72 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: 3
• 质子供体: 1
• Log P: 5.14
• LOG S: -9.27
• 极化表面积: 76.72 Å^2
• 可自由旋转的化学键: 4