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

• ChemBase编号: 394781
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: c1(C(=O)N2CC(N3Cc4c(cc(c(c4)OC)OC)CC3)CCC2)n(ncc1)C
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C1CCCN(C1)C(=O)c1ccnn1C
• InChI: InChI=1S/C21H28N4O3/c1-23-18(6-8-22-23)21(26)25-9-4-5-17(14-25)24-10-7-15-11-19(27-2)20(28-3)12-16(15)13-24/h6,8,11-12,17H,4-5,7,9-10,13-14H2,1-3H3
• InChIKey: VNOUZXUHDKUETD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,7-dimethoxy-2-[1-(1-methyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 6,7-dimethoxy-2-[1-(2-methylpyrazole-3-carbonyl)piperidin-3-yl]-3,4-dihydro-1H-isoquinoline
• 别名: 6,7-dimethoxy-2-{1-[(1-methyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinyl}-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): -0.33514705
• LogD (pH = 7.4): 1.2551688
• Log P: 1.5523276
• 摩尔折射率: 119.7896 cm^3
• 极化性: 41.099613 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: 6
• 质子供体: 0
• Log P: 1.66
• LOG S: -2.86
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 2