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

• ChemBase编号: 478096
• 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(c(OC)ccc2)OC)CCC1
• Canonical SMILES: COc1c(cccc1OC)CN1CCCC(C1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C23H30N2O2/c1-26-22-11-5-9-20(23(22)27-2)15-24-13-6-10-21(17-24)25-14-12-18-7-3-4-8-19(18)16-25/h3-5,7-9,11,21H,6,10,12-17H2,1-2H3
• InChIKey: XYXAMOYHFTWYDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2,3-dimethoxyphenyl)methyl]piperidin-3-yl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-{1-[(2,3-dimethoxyphenyl)methyl]piperidin-3-yl}-3,4-dihydro-1H-isoquinoline
• 别名: 2-[1-(2,3-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): 0.89550495
• LogD (pH = 7.4): 2.6922486
• Log P: 3.8478708
• 摩尔折射率: 110.6796 cm^3
• 极化性: 43.070724 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: 4.08
• LOG S: -2.46
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 3