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

• ChemBase编号: 853874
• 分子式: C24H32N2O2S
• 平均质量: 412.58808
• 单一同位素质量: 412.21844927
• SMILES: N1(Cc2c(cc(c(c2)OC)OC)CC1)C1CN(Cc2ccc(SC)cc2)CCC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C1CCCN(C1)Cc1ccc(cc1)SC
• InChI: InChI=1S/C24H32N2O2S/c1-27-23-13-19-10-12-26(16-20(19)14-24(23)28-2)21-5-4-11-25(17-21)15-18-6-8-22(29-3)9-7-18/h6-9,13-14,21H,4-5,10-12,15-17H2,1-3H3
• InChIKey: BENNCONWCRGSFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,7-dimethoxy-2-(1-{[4-(methylsulfanyl)phenyl]methyl}piperidin-3-yl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 6,7-dimethoxy-2-(1-{[4-(methylsulfanyl)phenyl]methyl}piperidin-3-yl)-3,4-dihydro-1H-isoquinoline
• 别名: 6,7-dimethoxy-2-{1-[4-(methylthio)benzyl]-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): 1.4220989
• LogD (pH = 7.4): 3.166653
• Log P: 4.476088
• 摩尔折射率: 123.4385 cm^3
• 极化性: 47.948967 Å^3
• 极化表面积: 24.94 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: 4
• 质子供体: 0
• Log P: 4.83
• LOG S: -3.14
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 3