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

• ChemBase编号: 443475
• 分子式: C23H28N4O3S
• 平均质量: 440.55842
• 单一同位素质量: 440.18821178
• SMILES: c1(nc(on1)CN1CCC(N2Cc3c(cc(c(c3)OC)OC)CC2)CC1)c1sccc1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C1CCN(CC1)Cc1onc(n1)c1cccs1
• InChI: InChI=1S/C23H28N4O3S/c1-28-19-12-16-5-10-27(14-17(16)13-20(19)29-2)18-6-8-26(9-7-18)15-22-24-23(25-30-22)21-4-3-11-31-21/h3-4,11-13,18H,5-10,14-15H2,1-2H3
• InChIKey: AKVNPFVILRRQSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,7-dimethoxy-2-(1-{[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-yl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 6,7-dimethoxy-2-(1-{[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-yl)-3,4-dihydro-1H-isoquinoline
• 别名: 6,7-dimethoxy-2-(1-{[3-(2-thienyl)-1,2,4-oxadiazol-5-yl]methyl}-4-piperidinyl)-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.11231371
• LogD (pH = 7.4): 2.4401846
• Log P: 3.2866967
• 摩尔折射率: 133.1445 cm^3
• 极化性: 47.115852 Å^3
• 极化表面积: 63.86 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: 7
• 质子供体: 0
• Log P: 3.02
• LOG S: -2.67
• 极化表面积: 63.86 Å^2
• 可自由旋转的化学键: 4