2-(1-{[4-(difluoromethoxy)phenyl]methyl}piperidin-3-yl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 624484
• 分子式: C24H30F2N2O3
• 平均质量: 432.5034064
• 单一同位素质量: 432.22244927
• SMILES: N1(Cc2c(cc(c(c2)OC)OC)CC1)C1CN(Cc2ccc(OC(F)F)cc2)CCC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C1CCCN(C1)Cc1ccc(cc1)OC(F)F
• InChI: InChI=1S/C24H30F2N2O3/c1-29-22-12-18-9-11-28(15-19(18)13-23(22)30-2)20-4-3-10-27(16-20)14-17-5-7-21(8-6-17)31-24(25)26/h5-8,12-13,20,24H,3-4,9-11,14-16H2,1-2H3
• InChIKey: PBFKRUVVFXVAPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[4-(difluoromethoxy)phenyl]methyl}piperidin-3-yl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-(1-{[4-(difluoromethoxy)phenyl]methyl}piperidin-3-yl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
• 别名: 2-{1-[4-(difluoromethoxy)benzyl]-3-piperidinyl}-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• Log P: 4.6169577
• 摩尔折射率: 117.1517 cm^3
• 极化性: 44.96213 Å^3
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4944385
• LogD (pH = 7.4): 3.205272

Provided by Chembridge

• Log P: 4.63
• LOG S: -3.13
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0