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

• ChemBase编号: 627185
• 分子式: C23H28F2N2O2
• 平均质量: 402.4774264
• 单一同位素质量: 402.21188459
• SMILES: c1(CN2CC(N3Cc4c(cc(c(c4)OC)OC)CC3)CCC2)c(F)cccc1F
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C1CCCN(C1)Cc1c(F)cccc1F
• InChI: InChI=1S/C23H28F2N2O2/c1-28-22-11-16-8-10-27(13-17(16)12-23(22)29-2)18-5-4-9-26(14-18)15-19-20(24)6-3-7-21(19)25/h3,6-7,11-12,18H,4-5,8-10,13-15H2,1-2H3
• InChIKey: ATLKBRYEACNKJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2,6-difluorophenyl)methyl]piperidin-3-yl}-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-{1-[(2,6-difluorophenyl)methyl]piperidin-3-yl}-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
• 别名: 2-[1-(2,6-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): 1.5473732
• LogD (pH = 7.4): 3.486454
• Log P: 4.1332746
• 摩尔折射率: 111.1124 cm^3
• 极化性: 42.3603 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: 4.55
• LOG S: -2.84
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 3