2-(5-methyl-1,2-oxazol-3-yl)-1-[1-(propan-2-yl)piperidine-4-carbonyl]piperidine

• ChemBase编号: 605720
• 分子式: C18H29N3O2
• 平均质量: 319.44176
• 单一同位素质量: 319.22597718
• SMILES: N1(C(=O)C2CCN(CC2)C(C)C)C(c2noc(c2)C)CCCC1
• Canonical SMILES: O=C(N1CCCCC1c1noc(c1)C)C1CCN(CC1)C(C)C
• InChI: InChI=1S/C18H29N3O2/c1-13(2)20-10-7-15(8-11-20)18(22)21-9-5-4-6-17(21)16-12-14(3)23-19-16/h12-13,15,17H,4-11H2,1-3H3
• InChIKey: HPDBDYTVBNMKFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-methyl-1,2-oxazol-3-yl)-1-[1-(propan-2-yl)piperidine-4-carbonyl]piperidine
• IUPAC传统名: 1-(1-isopropylpiperidine-4-carbonyl)-2-(5-methyl-1,2-oxazol-3-yl)piperidine
• 别名: 1-[(1-isopropyl-4-piperidinyl)carbonyl]-2-(5-methyl-3-isoxazolyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.2258506
• LogD (pH = 7.4): 0.18306237
• Log P: 2.1094468
• 摩尔折射率: 91.7224 cm^3
• 极化性: 35.13381 Å^3
• 极化表面积: 49.58 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: 4
• 质子供体: 0
• Log P: 2.09
• LOG S: -3.31
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3