1-[1-(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)azetidin-3-yl]-2-methylpiperidine

• ChemBase编号: 334999
• 分子式: C16H25N3OS
• 平均质量: 307.4542
• 单一同位素质量: 307.17183344
• SMILES: c1(C(=O)N2CC(N3C(C)CCCC3)C2)c(nc(s1)C)CC
• Canonical SMILES: CCc1nc(sc1C(=O)N1CC(C1)N1CCCCC1C)C
• InChI: InChI=1S/C16H25N3OS/c1-4-14-15(21-12(3)17-14)16(20)18-9-13(10-18)19-8-6-5-7-11(19)2/h11,13H,4-10H2,1-3H3
• InChIKey: RVBCGHCVPOQIPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)azetidin-3-yl]-2-methylpiperidine
• IUPAC传统名: 1-[1-(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)azetidin-3-yl]-2-methylpiperidine
• 别名: 1-{1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)carbonyl]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): 0.42899442
• LogD (pH = 7.4): 1.9536011
• Log P: 2.191269
• 摩尔折射率: 85.8625 cm^3
• 极化性: 32.966454 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: 1.65
• LOG S: -2.85
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3