3-(1H-indol-3-yl)-1-{3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}propan-1-one

• ChemBase编号: 712230
• 分子式: C24H23F3N2O2
• 平均质量: 428.4468296
• 单一同位素质量: 428.17116265
• SMILES: N1(C(=O)CCc2c[nH]c3c2cccc3)CC(C(=O)c2cc(C(F)(F)F)ccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1cccc(c1)C(F)(F)F)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C24H23F3N2O2/c25-24(26,27)19-7-3-5-16(13-19)23(31)18-6-4-12-29(15-18)22(30)11-10-17-14-28-21-9-2-1-8-20(17)21/h1-3,5,7-9,13-14,18,28H,4,6,10-12,15H2
• InChIKey: KZYGSVHUYLFWBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-indol-3-yl)-1-{3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-(1H-indol-3-yl)-1-{3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}propan-1-one
• 别名: {1-[3-(1H-indol-3-yl)propanoyl]-3-piperidinyl}[3-(trifluoromethyl)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 15.908529
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.65584
• LogD (pH = 7.4): 4.65584
• Log P: 4.65584
• 摩尔折射率: 112.6874 cm^3
• 极化性: 43.16217 Å^3
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.42
• LOG S: -6.64
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 5