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

• ChemBase编号: 662643
• 分子式: C23H28F2N2O2
• 平均质量: 402.4774264
• 单一同位素质量: 402.21188459
• SMILES: N1(Cc2c(cc(c(c2)OC)OC)CC1)C1CN(Cc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: COc1cc2CCN(Cc2cc1OC)C1CCCN(C1)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C23H28F2N2O2/c1-28-22-11-17-7-9-27(14-18(17)12-23(22)29-2)19-4-3-8-26(15-19)13-16-5-6-20(24)21(25)10-16/h5-6,10-12,19H,3-4,7-9,13-15H2,1-2H3
• InChIKey: NWQBAKRDJJGDJC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5577828
• LogD (pH = 7.4): 3.3531451
• Log P: 4.1332746
• 摩尔折射率: 111.1124 cm^3
• 极化性: 42.35843 Å^3
• 极化表面积: 24.94 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: 4
• 质子供体: 0
• Log P: 4.49
• LOG S: -3.07
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 3