1-[(2,4-difluorophenyl)methyl]-3-(3,4-dimethoxybenzoyl)piperidine

• ChemBase编号: 844849
• 分子式: C21H23F2NO3
• 平均质量: 375.4090264
• 单一同位素质量: 375.16460004
• SMILES: C(=O)(C1CN(Cc2c(cc(cc2)F)F)CCC1)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)C(=O)C1CCCN(C1)Cc1ccc(cc1F)F
• InChI: InChI=1S/C21H23F2NO3/c1-26-19-8-6-14(10-20(19)27-2)21(25)16-4-3-9-24(13-16)12-15-5-7-17(22)11-18(15)23/h5-8,10-11,16H,3-4,9,12-13H2,1-2H3
• InChIKey: SSFNNTZYWHCJKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,4-difluorophenyl)methyl]-3-(3,4-dimethoxybenzoyl)piperidine
• IUPAC传统名: 1-[(2,4-difluorophenyl)methyl]-3-(3,4-dimethoxybenzoyl)piperidine
• 别名: [1-(2,4-difluorobenzyl)-3-piperidinyl](3,4-dimethoxyphenyl)methanone

理论计算性质

JChem

• Acid pKa: 16.5404
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5350747
• LogD (pH = 7.4): 3.7675836
• Log P: 3.8679612
• 摩尔折射率: 100.0049 cm^3
• 极化性: 38.04514 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: 4.32
• LOG S: -3.19
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 4