2-{1-[(5-chlorothiophen-2-yl)methyl]piperidin-3-yl}-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 696668
• 分子式: C21H27ClN2O2S
• 平均质量: 406.96928
• 单一同位素质量: 406.14817679
• SMILES: N1(Cc2c(cc(c(c2)OC)OC)CC1)C1CN(Cc2sc(cc2)Cl)CCC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C1CCCN(C1)Cc1ccc(s1)Cl
• InChI: InChI=1S/C21H27ClN2O2S/c1-25-19-10-15-7-9-24(12-16(15)11-20(19)26-2)17-4-3-8-23(13-17)14-18-5-6-21(22)27-18/h5-6,10-11,17H,3-4,7-9,12-14H2,1-2H3
• InChIKey: JJUABCAWOJLDMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(5-chlorothiophen-2-yl)methyl]piperidin-3-yl}-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-{1-[(5-chlorothiophen-2-yl)methyl]piperidin-3-yl}-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
• 别名: 2-{1-[(5-chloro-2-thienyl)methyl]-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): 1.5647635
• LogD (pH = 7.4): 3.6339247
• Log P: 4.5307927
• 摩尔折射率: 111.5342 cm^3
• 极化性: 43.62028 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: 4.67
• LOG S: -3.12
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 3