6,7-dimethoxy-2-[1-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperidin-3-yl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 841292
• 分子式: C23H30N4O2S
• 平均质量: 426.5749
• 单一同位素质量: 426.20894722
• SMILES: c12n(c(c(n1)C)CN1CC(N3Cc4c(cc(c(c4)OC)OC)CC3)CCC1)ccs2
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C1CCCN(C1)Cc1c(C)nc2n1ccs2
• InChI: InChI=1S/C23H30N4O2S/c1-16-20(27-9-10-30-23(27)24-16)15-25-7-4-5-19(14-25)26-8-6-17-11-21(28-2)22(29-3)12-18(17)13-26/h9-12,19H,4-8,13-15H2,1-3H3
• InChIKey: OGIMIWJDOVCNEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,7-dimethoxy-2-[1-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperidin-3-yl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 6,7-dimethoxy-2-[1-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperidin-3-yl]-3,4-dihydro-1H-isoquinoline
• 别名: 6,7-dimethoxy-2-{1-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)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): -0.018965067
• LogD (pH = 7.4): 1.7890297
• Log P: 2.7192469
• 摩尔折射率: 132.603 cm^3
• 极化性: 46.451267 Å^3
• 极化表面积: 42.24 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: 6
• 质子供体: 0
• Log P: 3.54
• LOG S: -2.85
• 极化表面积: 42.24 Å^2
• 可自由旋转的化学键: 3