3-(2H-1,3-benzodioxol-5-yl)-1-{3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}propan-1-one

• ChemBase编号: 860771
• 分子式: C23H22F3NO4
• 平均质量: 433.4202896
• 单一同位素质量: 433.15009285
• SMILES: N1(C(=O)CCc2cc3c(OCO3)cc2)CC(C(=O)c2cc(C(F)(F)F)ccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1cccc(c1)C(F)(F)F)CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H22F3NO4/c24-23(25,26)18-5-1-3-16(12-18)22(29)17-4-2-10-27(13-17)21(28)9-7-15-6-8-19-20(11-15)31-14-30-19/h1,3,5-6,8,11-12,17H,2,4,7,9-10,13-14H2
• InChIKey: WUKXSBQUXRMIQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2H-1,3-benzodioxol-5-yl)-1-{3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-(2H-1,3-benzodioxol-5-yl)-1-{3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}propan-1-one
• 别名: {1-[3-(1,3-benzodioxol-5-yl)propanoyl]-3-piperidinyl}[3-(trifluoromethyl)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 16.258911
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.180311
• LogD (pH = 7.4): 4.180311
• Log P: 4.180311
• 摩尔折射率: 107.3678 cm^3
• 极化性: 40.58548 Å^3
• 极化表面积: 55.84 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: 4
• 质子供体: 0
• Log P: 4.0
• LOG S: -4.85
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 5