1-{[2-(difluoromethoxy)phenyl]methyl}-N-phenylpiperidin-3-amine

• ChemBase编号: 721770
• 分子式: C19H22F2N2O
• 平均质量: 332.3875864
• 单一同位素质量: 332.17001977
• SMILES: N1(Cc2c(OC(F)F)cccc2)CC(Nc2ccccc2)CCC1
• Canonical SMILES: FC(Oc1ccccc1CN1CCCC(C1)Nc1ccccc1)F
• InChI: InChI=1S/C19H22F2N2O/c20-19(21)24-18-11-5-4-7-15(18)13-23-12-6-10-17(14-23)22-16-8-2-1-3-9-16/h1-5,7-9,11,17,19,22H,6,10,12-14H2
• InChIKey: CTWIZPJYZKAMEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0889387
• LogD (pH = 7.4): 3.8323677
• Log P: 4.4237933
• 摩尔折射率: 92.5668 cm^3
• 极化性: 34.807777 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: 4.54
• LOG S: -4.3
• 极化表面积: 24.5 Å^2
• 可自由旋转的化学键: 6