3-(2,5-difluorobenzoyl)-1-[(2,3-dimethoxyphenyl)methyl]piperidine

• ChemBase编号: 404922
• 分子式: C21H23F2NO3
• 平均质量: 375.4090264
• 单一同位素质量: 375.16460004
• SMILES: c1(C(=O)C2CN(Cc3c(c(OC)ccc3)OC)CCC2)c(ccc(c1)F)F
• Canonical SMILES: COc1c(cccc1OC)CN1CCCC(C1)C(=O)c1cc(F)ccc1F
• InChI: InChI=1S/C21H23F2NO3/c1-26-19-7-3-5-15(21(19)27-2)13-24-10-4-6-14(12-24)20(25)17-11-16(22)8-9-18(17)23/h3,5,7-9,11,14H,4,6,10,12-13H2,1-2H3
• InChIKey: JSNLECRYBDZBPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,5-difluorobenzoyl)-1-[(2,3-dimethoxyphenyl)methyl]piperidine
• IUPAC传统名: 3-(2,5-difluorobenzoyl)-1-[(2,3-dimethoxyphenyl)methyl]piperidine
• 别名: (2,5-difluorophenyl)[1-(2,3-dimethoxybenzyl)-3-piperidinyl]methanone

理论计算性质

JChem

• Acid pKa: 15.429761
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3744202
• LogD (pH = 7.4): 3.727064
• Log P: 3.8679612
• 摩尔折射率: 100.0049 cm^3
• 极化性: 38.047874 Å^3
• 极化表面积: 38.77 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: 3.73
• LOG S: -3.39
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 4