2-methyl-1-{1-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]azetidin-3-yl}piperidine

• ChemBase编号: 368886
• 分子式: C17H27N3OS
• 平均质量: 321.48078
• 单一同位素质量: 321.1874835
• SMILES: c1(sc(nc1C)C(C)C)C(=O)N1CC(N2C(C)CCCC2)C1
• Canonical SMILES: CC1CCCCN1C1CN(C1)C(=O)c1sc(nc1C)C(C)C
• InChI: InChI=1S/C17H27N3OS/c1-11(2)16-18-13(4)15(22-16)17(21)19-9-14(10-19)20-8-6-5-7-12(20)3/h11-12,14H,5-10H2,1-4H3
• InChIKey: QBDYEUHUVLTQIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-{1-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]azetidin-3-yl}piperidine
• IUPAC传统名: 1-[1-(2-isopropyl-4-methyl-1,3-thiazole-5-carbonyl)azetidin-3-yl]-2-methylpiperidine
• 别名: 1-{1-[(2-isopropyl-4-methyl-1,3-thiazol-5-yl)carbonyl]-3-azetidinyl}-2-methylpiperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9788926
• LogD (pH = 7.4): 2.4995873
• Log P: 2.7342553
• 摩尔折射率: 90.437 cm^3
• 极化性: 34.804504 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: 2.0
• LOG S: -3.25
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3