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

• ChemBase编号: 685474
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: N1(C(=O)C2CCN(Cc3occc3)CC2)C(c2noc(c2)C)CCCC1
• Canonical SMILES: O=C(N1CCCCC1c1noc(c1)C)C1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C20H27N3O3/c1-15-13-18(21-26-15)19-6-2-3-9-23(19)20(24)16-7-10-22(11-8-16)14-17-5-4-12-25-17/h4-5,12-13,16,19H,2-3,6-11,14H2,1H3
• InChIKey: OJOSSNYGQVRWMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(furan-2-ylmethyl)piperidine-4-carbonyl]-2-(5-methyl-1,2-oxazol-3-yl)piperidine
• IUPAC传统名: 1-[1-(furan-2-ylmethyl)piperidine-4-carbonyl]-2-(5-methyl-1,2-oxazol-3-yl)piperidine
• 别名: 1-{[1-(2-furylmethyl)-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): -0.5484076
• LogD (pH = 7.4): 1.2253697
• Log P: 2.1207836
• 摩尔折射率: 99.5585 cm^3
• 极化性: 37.921806 Å^3
• 极化表面积: 62.72 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: 5
• 质子供体: 0
• Log P: 1.81
• LOG S: -3.35
• 极化表面积: 62.72 Å^2
• 可自由旋转的化学键: 4