6-methoxy-2-{1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-triazole-4-carbonyl}-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 730856
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: c1(nnn(c1)CCN1CCNCC1)C(=O)N1Cc2c(cc(cc2)OC)CC1
• Canonical SMILES: COc1ccc2c(c1)CCN(C2)C(=O)c1nnn(c1)CCN1CCNCC1
• InChI: InChI=1S/C19H26N6O2/c1-27-17-3-2-16-13-24(7-4-15(16)12-17)19(26)18-14-25(22-21-18)11-10-23-8-5-20-6-9-23/h2-3,12,14,20H,4-11,13H2,1H3
• InChIKey: CANIKZHDTOTQCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-2-{1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-triazole-4-carbonyl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 6-methoxy-2-{1-[2-(piperazin-1-yl)ethyl]-1,2,3-triazole-4-carbonyl}-3,4-dihydro-1H-isoquinoline
• 别名: 6-methoxy-2-{[1-(2-piperazin-1-ylethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.3530948
• LogD (pH = 7.4): -1.030691
• Log P: 0.7934793
• 摩尔折射率: 114.9781 cm^3
• 极化性: 39.313217 Å^3
• 极化表面积: 75.52 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: 6
• 质子供体: 1
• Log P: -0.46
• LOG S: -2.82
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 5