3-(2-methoxyphenyl)-1-{3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}propan-1-one

• ChemBase编号: 328067
• 分子式: C23H24F3NO3
• 平均质量: 419.4367696
• 单一同位素质量: 419.17082829
• SMILES: N1(C(=O)CCc2c(OC)cccc2)CC(C(=O)c2cc(C(F)(F)F)ccc2)CCC1
• Canonical SMILES: COc1ccccc1CCC(=O)N1CCCC(C1)C(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C23H24F3NO3/c1-30-20-10-3-2-6-16(20)11-12-21(28)27-13-5-8-18(15-27)22(29)17-7-4-9-19(14-17)23(24,25)26/h2-4,6-7,9-10,14,18H,5,8,11-13,15H2,1H3
• InChIKey: MXUIWTFMLDUWHN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.258911
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.3994064
• LogD (pH = 7.4): 4.3994064
• Log P: 4.3994064
• 摩尔折射率: 108.0641 cm^3
• 极化性: 40.564964 Å^3
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.35
• LOG S: -5.53
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 5