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

• ChemBase编号: 425512
• 分子式: C19H21F3N2O
• 平均质量: 350.3780496
• 单一同位素质量: 350.16059796
• SMILES: N1(CC(Nc2ccc(F)cc2)CCC1)Cc1ccc(OC(F)F)cc1
• Canonical SMILES: FC(Oc1ccc(cc1)CN1CCCC(C1)Nc1ccc(cc1)F)F
• InChI: InChI=1S/C19H21F3N2O/c20-15-5-7-16(8-6-15)23-17-2-1-11-24(13-17)12-14-3-9-18(10-4-14)25-19(21)22/h3-10,17,19,23H,1-2,11-13H2
• InChIKey: FIYVOBYGADRCGZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6884054
• LogD (pH = 7.4): 3.4391727
• Log P: 4.566495
• 摩尔折射率: 92.7832 cm^3
• 极化性: 34.52405 Å^3
• 极化表面积: 24.5 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: 2
• 质子供体: 1
• Log P: 4.99
• LOG S: -4.58
• 极化表面积: 24.5 Å^2
• 可自由旋转的化学键: 5