2-(2-methyl-1,3-thiazol-4-yl)-1-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]ethan-1-one

• ChemBase编号: 611596
• 分子式: C15H23N3OS
• 平均质量: 293.42762
• 单一同位素质量: 293.15618337
• SMILES: N1(C(=O)Cc2nc(sc2)C)CC(N2C(C)CCCC2)C1
• Canonical SMILES: O=C(N1CC(C1)N1CCCCC1C)Cc1csc(n1)C
• InChI: InChI=1S/C15H23N3OS/c1-11-5-3-4-6-18(11)14-8-17(9-14)15(19)7-13-10-20-12(2)16-13/h10-11,14H,3-9H2,1-2H3
• InChIKey: BFGUDAWUPNEYOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-1,3-thiazol-4-yl)-1-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2-methyl-1,3-thiazol-4-yl)-1-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]ethanone
• 别名: 2-methyl-1-{1-[(2-methyl-1,3-thiazol-4-yl)acetyl]-3-azetidinyl}piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.865577
• LogD (pH = 7.4): 0.89836836
• Log P: 1.5929393
• 摩尔折射率: 80.5394 cm^3
• 极化性: 31.404284 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.64
• LOG S: -2.74
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3