1-{[4-(difluoromethoxy)phenyl]methyl}-3-(2-methoxybenzoyl)piperidine

• ChemBase编号: 386900
• 分子式: C21H23F2NO3
• 平均质量: 375.4090264
• 单一同位素质量: 375.16460004
• SMILES: C(=O)(c1c(OC)cccc1)C1CN(Cc2ccc(OC(F)F)cc2)CCC1
• Canonical SMILES: COc1ccccc1C(=O)C1CCCN(C1)Cc1ccc(cc1)OC(F)F
• InChI: InChI=1S/C21H23F2NO3/c1-26-19-7-3-2-6-18(19)20(25)16-5-4-12-24(14-16)13-15-8-10-17(11-9-15)27-21(22)23/h2-3,6-11,16,21H,4-5,12-14H2,1H3
• InChIKey: OCUCFKRRXPCRKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-(difluoromethoxy)phenyl]methyl}-3-(2-methoxybenzoyl)piperidine
• IUPAC传统名: 1-{[4-(difluoromethoxy)phenyl]methyl}-3-(2-methoxybenzoyl)piperidine
• 别名: {1-[4-(difluoromethoxy)benzyl]-3-piperidinyl}(2-methoxyphenyl)methanone

理论计算性质

JChem

• Acid pKa: 16.025522
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2886577
• LogD (pH = 7.4): 4.0051627
• Log P: 4.5093155
• 摩尔折射率: 99.581 cm^3
• 极化性: 38.11183 Å^3
• 极化表面积: 38.77 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: 4
• 质子供体: 0
• Log P: 4.72
• LOG S: -3.73
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 5