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

• ChemBase编号: 837148
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: c1(C(=O)N2CCC(N3Cc4c(cc(c(c4)OC)OC)CC3)CC2)cn(nc1)C
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C1CCN(CC1)C(=O)c1cnn(c1)C
• InChI: InChI=1S/C21H28N4O3/c1-23-13-17(12-22-23)21(26)24-8-5-18(6-9-24)25-7-4-15-10-19(27-2)20(28-3)11-16(15)14-25/h10-13,18H,4-9,14H2,1-3H3
• InChIKey: WTNRYNSKKMKVLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,7-dimethoxy-2-[1-(1-methyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 6,7-dimethoxy-2-[1-(1-methylpyrazole-4-carbonyl)piperidin-4-yl]-3,4-dihydro-1H-isoquinoline
• 别名: 6,7-dimethoxy-2-{1-[(1-methyl-1H-pyrazol-4-yl)carbonyl]piperidin-4-yl}-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3425957
• LogD (pH = 7.4): 0.4265334
• Log P: 1.1749235
• 摩尔折射率: 120.1329 cm^3
• 极化性: 41.09803 Å^3
• 极化表面积: 59.83 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: 5
• 质子供体: 0
• Log P: 0.88
• LOG S: -2.75
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 4