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

• ChemBase编号: 572082
• 分子式: C26H31N3O3
• 平均质量: 433.54264
• 单一同位素质量: 433.23654187
• SMILES: c1(C(=O)N2CC(N3Cc4c(cc(c(c4)OC)OC)CC3)CCC2)cn(c2c1cccc2)C
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C1CCCN(C1)C(=O)c1cn(c2c1cccc2)C
• InChI: InChI=1S/C26H31N3O3/c1-27-17-22(21-8-4-5-9-23(21)27)26(30)29-11-6-7-20(16-29)28-12-10-18-13-24(31-2)25(32-3)14-19(18)15-28/h4-5,8-9,13-14,17,20H,6-7,10-12,15-16H2,1-3H3
• InChIKey: LJRBNTJUJPJLKG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4248543
• LogD (pH = 7.4): 3.1046371
• Log P: 3.5269043
• 摩尔折射率: 126.9919 cm^3
• 极化性: 49.49145 Å^3
• 极化表面积: 46.94 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: 3.67
• LOG S: -4.61
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 2