6,7-dimethoxy-2-{1-[(6-methylpyridin-2-yl)methyl]piperidin-3-yl}-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 607576
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: N1(Cc2c(cc(c(c2)OC)OC)CC1)C1CN(Cc2nc(ccc2)C)CCC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C1CCCN(C1)Cc1cccc(n1)C
• InChI: InChI=1S/C23H31N3O2/c1-17-6-4-7-20(24-17)15-25-10-5-8-21(16-25)26-11-9-18-12-22(27-2)23(28-3)13-19(18)14-26/h4,6-7,12-13,21H,5,8-11,14-16H2,1-3H3
• InChIKey: AUFRPHWSXIVTRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,7-dimethoxy-2-{1-[(6-methylpyridin-2-yl)methyl]piperidin-3-yl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 6,7-dimethoxy-2-{1-[(6-methylpyridin-2-yl)methyl]piperidin-3-yl}-3,4-dihydro-1H-isoquinoline
• 别名: 6,7-dimethoxy-2-{1-[(6-methyl-2-pyridinyl)methyl]-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): 0.2144453
• LogD (pH = 7.4): 2.0440235
• Log P: 2.8430405
• 摩尔折射率: 112.592 cm^3
• 极化性: 43.919777 Å^3
• 极化表面积: 37.83 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: 5
• 质子供体: 0
• Log P: 3.27
• LOG S: -2.28
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 3