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

• ChemBase编号: 663259
• 分子式: C24H31FN2O3
• 平均质量: 414.5129432
• 单一同位素质量: 414.23187108
• SMILES: N1(Cc2c(cc(c(c2)OC)OC)CC1)C1CN(Cc2c(cc(cc2)F)OC)CCC1
• Canonical SMILES: COc1cc(F)ccc1CN1CCCC(C1)N1CCc2c(C1)cc(c(c2)OC)OC
• InChI: InChI=1S/C24H31FN2O3/c1-28-22-13-20(25)7-6-18(22)14-26-9-4-5-21(16-26)27-10-8-17-11-23(29-2)24(30-3)12-19(17)15-27/h6-7,11-13,21H,4-5,8-10,14-16H2,1-3H3
• InChIKey: IJWANAGZSFIEIJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.165474
• LogD (pH = 7.4): 2.9671144
• Log P: 3.8329015
• 摩尔折射率: 117.3592 cm^3
• 极化性: 45.21172 Å^3
• 极化表面积: 34.17 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: 5
• 质子供体: 0
• Log P: 4.28
• LOG S: -2.67
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 3