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

• ChemBase编号: 448677
• 分子式: C23H33N3O2S
• 平均质量: 415.59202
• 单一同位素质量: 415.22934831
• SMILES: n1c(csc1CN1CC(N2Cc3c(cc(c(c3)OC)OC)CC2)CCC1)C(C)C
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C1CCCN(C1)Cc1scc(n1)C(C)C
• InChI: InChI=1S/C23H33N3O2S/c1-16(2)20-15-29-23(24-20)14-25-8-5-6-19(13-25)26-9-7-17-10-21(27-3)22(28-4)11-18(17)12-26/h10-11,15-16,19H,5-9,12-14H2,1-4H3
• InChIKey: RYSLWTQRFHNHCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,7-dimethoxy-2-(1-{[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl}piperidin-3-yl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-{1-[(4-isopropyl-1,3-thiazol-2-yl)methyl]piperidin-3-yl}-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
• 别名: 2-{1-[(4-isopropyl-1,3-thiazol-2-yl)methyl]-3-piperidinyl}-6,7-dimethoxy-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): 1.3037276
• LogD (pH = 7.4): 3.275027
• Log P: 3.9547222
• 摩尔折射率: 119.0079 cm^3
• 极化性: 46.2594 Å^3
• 极化表面积: 37.83 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: 4.04
• LOG S: -2.99
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 3