N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N-methyl-2-(methylsulfanyl)-1,3-thiazole-4-carboxamide

• ChemBase编号: 546371
• 分子式: C20H25N3OS2
• 平均质量: 387.562
• 单一同位素质量: 387.14390444
• SMILES: c1(nc(sc1)SC)C(=O)N(C1CN(C2Cc3c(C2)cccc3)CCC1)C
• Canonical SMILES: CSc1scc(n1)C(=O)N(C1CCCN(C1)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C20H25N3OS2/c1-22(19(24)18-13-26-20(21-18)25-2)16-8-5-9-23(12-16)17-10-14-6-3-4-7-15(14)11-17/h3-4,6-7,13,16-17H,5,8-12H2,1-2H3
• InChIKey: GUFMZPWVJFTIFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N-methyl-2-(methylsulfanyl)-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N-methyl-2-(methylsulfanyl)-1,3-thiazole-4-carboxamide
• 别名: N-[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]-N-methyl-2-(methylthio)-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3251482
• LogD (pH = 7.4): 3.0708761
• Log P: 4.2253475
• 摩尔折射率: 109.5761 cm^3
• 极化性: 41.947983 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 3.46
• LOG S: -4.68
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3