2-methyl-1-[1-(5-methyl-1,3-oxazole-4-carbonyl)azetidin-3-yl]piperidine

• ChemBase编号: 643575
• 分子式: C14H21N3O2
• 平均质量: 263.33544
• 单一同位素质量: 263.16337693
• SMILES: c1(C(=O)N2CC(N3C(C)CCCC3)C2)ncoc1C
• Canonical SMILES: CC1CCCCN1C1CN(C1)C(=O)c1ncoc1C
• InChI: InChI=1S/C14H21N3O2/c1-10-5-3-4-6-17(10)12-7-16(8-12)14(18)13-11(2)19-9-15-13/h9-10,12H,3-8H2,1-2H3
• InChIKey: ASNXDZXTHLWBOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-[1-(5-methyl-1,3-oxazole-4-carbonyl)azetidin-3-yl]piperidine
• IUPAC传统名: 2-methyl-1-[1-(5-methyl-1,3-oxazole-4-carbonyl)azetidin-3-yl]piperidine
• 别名: 2-methyl-1-{1-[(5-methyl-1,3-oxazol-4-yl)carbonyl]azetidin-3-yl}piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0394344
• LogD (pH = 7.4): 0.6063324
• Log P: 0.9723691
• 摩尔折射率: 72.698 cm^3
• 极化性: 27.582397 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.13
• LOG S: -2.54
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 2