2-methyl-1-[1-(2-propyl-1,3-thiazole-4-carbonyl)azetidin-3-yl]piperidine

• ChemBase编号: 404711
• 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)nc(sc1)CCC
• Canonical SMILES: CCCc1scc(n1)C(=O)N1CC(C1)N1CCCCC1C
• InChI: InChI=1S/C16H25N3OS/c1-3-6-15-17-14(11-21-15)16(20)18-9-13(10-18)19-8-5-4-7-12(19)2/h11-13H,3-10H2,1-2H3
• InChIKey: KOWAKJTWZFTMOW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6842496
• LogD (pH = 7.4): 2.3538883
• Log P: 2.7578783
• 摩尔折射率: 85.7159 cm^3
• 极化性: 33.04462 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: 1.72
• LOG S: -2.91
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4