2-(1-{[4-(difluoromethoxy)phenyl]methyl}piperidin-3-yl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 748264
• 分子式: C22H26F2N2O
• 平均质量: 372.4514464
• 单一同位素质量: 372.2013199
• SMILES: N1(Cc2c(CC1)cccc2)C1CN(Cc2ccc(OC(F)F)cc2)CCC1
• Canonical SMILES: FC(Oc1ccc(cc1)CN1CCCC(C1)N1CCc2c(C1)cccc2)F
• InChI: InChI=1S/C22H26F2N2O/c23-22(24)27-21-9-7-17(8-10-21)14-25-12-3-6-20(16-25)26-13-11-18-4-1-2-5-19(18)15-26/h1-2,4-5,7-10,20,22H,3,6,11-16H2
• InChIKey: QZMVUNVWXATDFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[4-(difluoromethoxy)phenyl]methyl}piperidin-3-yl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-(1-{[4-(difluoromethoxy)phenyl]methyl}piperidin-3-yl)-3,4-dihydro-1H-isoquinoline
• 别名: 2-{1-[4-(difluoromethoxy)benzyl]-3-piperidinyl}-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.751044
• LogD (pH = 7.4): 3.4630253
• Log P: 4.9323
• 摩尔折射率: 104.2253 cm^3
• 极化性: 39.8969 Å^3
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.79
• LOG S: -3.39
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 4