2-(1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperidin-3-yl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 635953
• 分子式: C23H27N3OS
• 平均质量: 393.54498
• 单一同位素质量: 393.1874835
• SMILES: n1c(oc(c1CN1CC(N2Cc3c(CC2)cccc3)CCC1)C)c1sccc1
• Canonical SMILES: Cc1oc(nc1CN1CCCC(C1)N1CCc2c(C1)cccc2)c1cccs1
• InChI: InChI=1S/C23H27N3OS/c1-17-21(24-23(27-17)22-9-5-13-28-22)16-25-11-4-8-20(15-25)26-12-10-18-6-2-3-7-19(18)14-26/h2-3,5-7,9,13,20H,4,8,10-12,14-16H2,1H3
• InChIKey: YPIXFZUKAYMDIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperidin-3-yl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-(1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperidin-3-yl)-3,4-dihydro-1H-isoquinoline
• 别名: 2-(1-{[5-methyl-2-(2-thienyl)-1,3-oxazol-4-yl]methyl}-3-piperidinyl)-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.251315
• LogD (pH = 7.4): 3.319512
• Log P: 4.188056
• 摩尔折射率: 125.0816 cm^3
• 极化性: 44.711285 Å^3
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.54
• LOG S: -3.62
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 4