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

• ChemBase编号: 326087
• 分子式: C25H34N2O3
• 平均质量: 410.54906
• 单一同位素质量: 410.25694296
• SMILES: N1(Cc2c(cc(c(c2)OC)OC)CC1)C1CN(Cc2cc(c(cc2)OC)C)CCC1
• Canonical SMILES: COc1ccc(cc1C)CN1CCCC(C1)N1CCc2c(C1)cc(c(c2)OC)OC
• InChI: InChI=1S/C25H34N2O3/c1-18-12-19(7-8-23(18)28-2)15-26-10-5-6-22(17-26)27-11-9-20-13-24(29-3)25(30-4)14-21(20)16-27/h7-8,12-14,22H,5-6,9-11,15-17H2,1-4H3
• InChIKey: XIJSWXSSBFJGNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,7-dimethoxy-2-{1-[(4-methoxy-3-methylphenyl)methyl]piperidin-3-yl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 6,7-dimethoxy-2-{1-[(4-methoxy-3-methylphenyl)methyl]piperidin-3-yl}-3,4-dihydro-1H-isoquinoline
• 别名: 6,7-dimethoxy-2-[1-(4-methoxy-3-methylbenzyl)-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): 0.9963203
• LogD (pH = 7.4): 2.6542194
• Log P: 4.203621
• 摩尔折射率: 122.184 cm^3
• 极化性: 47.3366 Å^3
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.5
• LOG S: -2.89
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 3