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

• ChemBase编号: 321591
• 分子式: C23H30N2O2
• 平均质量: 366.4965
• 单一同位素质量: 366.23072821
• SMILES: N1(Cc2c(CC1)cccc2)C1CN(Cc2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(OC)ccc1CN1CCCC(C1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C23H30N2O2/c1-26-22-10-9-20(23(14-22)27-2)15-24-12-5-8-21(17-24)25-13-11-18-6-3-4-7-19(18)16-25/h3-4,6-7,9-10,14,21H,5,8,11-13,15-17H2,1-2H3
• InChIKey: GPIOCKIRXCCWRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2,4-dimethoxyphenyl)methyl]piperidin-3-yl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-{1-[(2,4-dimethoxyphenyl)methyl]piperidin-3-yl}-3,4-dihydro-1H-isoquinoline
• 别名: 2-[1-(2,4-dimethoxybenzyl)-3-piperidinyl]-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): 0.90678686
• LogD (pH = 7.4): 2.7041738
• Log P: 3.8478708
• 摩尔折射率: 110.6796 cm^3
• 极化性: 43.069138 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: 4.43
• LOG S: -2.28
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 3