2-(dimethyl-1,3-thiazol-5-yl)-1-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]ethan-1-one

• ChemBase编号: 672345
• 分子式: C16H25N3OS
• 平均质量: 307.4542
• 单一同位素质量: 307.17183344
• SMILES: N1(C(=O)Cc2sc(nc2C)C)CC(N2C(C)CCCC2)C1
• Canonical SMILES: O=C(N1CC(C1)N1CCCCC1C)Cc1sc(nc1C)C
• InChI: InChI=1S/C16H25N3OS/c1-11-6-4-5-7-19(11)14-9-18(10-14)16(20)8-15-12(2)17-13(3)21-15/h11,14H,4-10H2,1-3H3
• InChIKey: OZVHPDBSWKXXRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,3-thiazol-5-yl)-1-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(dimethyl-1,3-thiazol-5-yl)-1-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]ethanone
• 别名: 1-{1-[(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]azetidin-3-yl}-2-methylpiperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0020119
• LogD (pH = 7.4): 0.76423544
• Log P: 1.4708985
• 摩尔折射率: 85.287 cm^3
• 极化性: 33.160744 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: 2.1
• LOG S: -3.24
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3