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

• ChemBase编号: 778891
• 分子式: C24H32N2O2
• 平均质量: 380.52308
• 单一同位素质量: 380.24637827
• SMILES: N1(Cc2c(cc(c(c2)OC)OC)CC1)C1CN(Cc2cc(ccc2)C)CCC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C1CCCN(C1)Cc1cccc(c1)C
• InChI: InChI=1S/C24H32N2O2/c1-18-6-4-7-19(12-18)15-25-10-5-8-22(17-25)26-11-9-20-13-23(27-2)24(28-3)14-21(20)16-26/h4,6-7,12-14,22H,5,8-11,15-17H2,1-3H3
• InChIKey: YKUPLHJGCCVRNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,7-dimethoxy-2-{1-[(3-methylphenyl)methyl]piperidin-3-yl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 6,7-dimethoxy-2-{1-[(3-methylphenyl)methyl]piperidin-3-yl}-3,4-dihydro-1H-isoquinoline
• 别名: 6,7-dimethoxy-2-[1-(3-methylbenzyl)-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): 1.0059814
• LogD (pH = 7.4): 2.4832458
• Log P: 4.361292
• 摩尔折射率: 115.7208 cm^3
• 极化性: 44.83637 Å^3
• 极化表面积: 24.94 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: 4
• 质子供体: 0
• Log P: 4.77
• LOG S: -2.95
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 3