1-{[2-(difluoromethoxy)phenyl]methyl}-N-(3,4-dimethoxyphenyl)piperidin-3-amine

• ChemBase编号: 691480
• 分子式: C21H26F2N2O3
• 平均质量: 392.4395464
• 单一同位素质量: 392.19114914
• SMILES: N1(Cc2c(OC(F)F)cccc2)CC(Nc2cc(c(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(ccc1OC)NC1CCCN(C1)Cc1ccccc1OC(F)F
• InChI: InChI=1S/C21H26F2N2O3/c1-26-19-10-9-16(12-20(19)27-2)24-17-7-5-11-25(14-17)13-15-6-3-4-8-18(15)28-21(22)23/h3-4,6,8-10,12,17,21,24H,5,7,11,13-14H2,1-2H3
• InChIKey: HCEBPCYRQPNELV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(difluoromethoxy)phenyl]methyl}-N-(3,4-dimethoxyphenyl)piperidin-3-amine
• IUPAC传统名: 1-{[2-(difluoromethoxy)phenyl]methyl}-N-(3,4-dimethoxyphenyl)piperidin-3-amine
• 别名: 1-[2-(difluoromethoxy)benzyl]-N-(3,4-dimethoxyphenyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9172192
• LogD (pH = 7.4): 3.6256998
• Log P: 4.1084504
• 摩尔折射率: 105.4932 cm^3
• 极化性: 39.88417 Å^3
• 极化表面积: 42.96 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: 4
• 质子供体: 1
• Log P: 4.33
• LOG S: -4.13
• 极化表面积: 42.96 Å^2
• 可自由旋转的化学键: 6