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

• ChemBase编号: 567507
• 分子式: C26H31N3O3
• 平均质量: 433.54264
• 单一同位素质量: 433.23654187
• SMILES: c1(n(c2c(c1)cccc2)C)C(=O)N1CC(N2Cc3c(cc(c(c3)OC)OC)CC2)CCC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C1CCCN(C1)C(=O)c1cc2c(n1C)cccc2
• InChI: InChI=1S/C26H31N3O3/c1-27-22-9-5-4-7-19(22)13-23(27)26(30)29-11-6-8-21(17-29)28-12-10-18-14-24(31-2)25(32-3)15-20(18)16-28/h4-5,7,9,13-15,21H,6,8,10-12,16-17H2,1-3H3
• InChIKey: GMYRKOWEGZWSEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,7-dimethoxy-2-[1-(1-methyl-1H-indole-2-carbonyl)piperidin-3-yl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 6,7-dimethoxy-2-[1-(1-methylindole-2-carbonyl)piperidin-3-yl]-3,4-dihydro-1H-isoquinoline
• 别名: 6,7-dimethoxy-2-{1-[(1-methyl-1H-indol-2-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): 1.4980856
• LogD (pH = 7.4): 3.1169977
• Log P: 3.4469056
• 摩尔折射率: 126.8694 cm^3
• 极化性: 49.49148 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: -4.79
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 2