1-{[4-(difluoromethoxy)phenyl]methyl}-3-(3,4-dimethoxybenzoyl)piperidine

• ChemBase编号: 844817
• 分子式: C22H25F2NO4
• 平均质量: 405.4350064
• 单一同位素质量: 405.17516473
• SMILES: C(=O)(C1CN(Cc2ccc(OC(F)F)cc2)CCC1)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)C(=O)C1CCCN(C1)Cc1ccc(cc1)OC(F)F
• InChI: InChI=1S/C22H25F2NO4/c1-27-19-10-7-16(12-20(19)28-2)21(26)17-4-3-11-25(14-17)13-15-5-8-18(9-6-15)29-22(23)24/h5-10,12,17,22H,3-4,11,13-14H2,1-2H3
• InChIKey: WZVHDYXMWNOPAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-(difluoromethoxy)phenyl]methyl}-3-(3,4-dimethoxybenzoyl)piperidine
• IUPAC传统名: 1-{[4-(difluoromethoxy)phenyl]methyl}-3-(3,4-dimethoxybenzoyl)piperidine
• 别名: {1-[4-(difluoromethoxy)benzyl]-3-piperidinyl}(3,4-dimethoxyphenyl)methanone

理论计算性质

JChem

• Acid pKa: 16.540422
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0023744
• LogD (pH = 7.4): 3.74855
• Log P: 4.351644
• 摩尔折射率: 106.0442 cm^3
• 极化性: 40.654064 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.4
• LOG S: -3.45
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 5