6,7-dimethoxy-2-[1-(1H-1,2,3-triazole-5-carbonyl)piperidin-4-yl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 367984
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c1(C(=O)N2CCC(N3Cc4c(cc(c(c4)OC)OC)CC3)CC2)[nH]nnc1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C1CCN(CC1)C(=O)c1cnn[nH]1
• InChI: InChI=1S/C19H25N5O3/c1-26-17-9-13-3-6-24(12-14(13)10-18(17)27-2)15-4-7-23(8-5-15)19(25)16-11-20-22-21-16/h9-11,15H,3-8,12H2,1-2H3,(H,20,21,22)
• InChIKey: QTFSZBATVDBZTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,7-dimethoxy-2-[1-(1H-1,2,3-triazole-5-carbonyl)piperidin-4-yl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 6,7-dimethoxy-2-[1-(3H-1,2,3-triazole-4-carbonyl)piperidin-4-yl]-3,4-dihydro-1H-isoquinoline
• 别名: 6,7-dimethoxy-2-[1-(1H-1,2,3-triazol-5-ylcarbonyl)piperidin-4-yl]-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• Acid pKa: 6.0154033
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7538888
• LogD (pH = 7.4): -1.1426978
• Log P: -1.1785156
• 摩尔折射率: 103.1514 cm^3
• 极化性: 38.48778 Å^3
• 极化表面积: 83.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.53
• LOG S: -2.36
• 极化表面积: 83.58 Å^2
• 可自由旋转的化学键: 4