2-methoxy-1-{4-[2-(5-methyl-1,2-oxazol-3-yl)piperidine-1-carbonyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 554386
• 分子式: C18H27N3O4
• 平均质量: 349.42468
• 单一同位素质量: 349.20015636
• SMILES: N1(C(=O)C2CCN(C(=O)COC)CC2)C(c2noc(c2)C)CCCC1
• Canonical SMILES: COCC(=O)N1CCC(CC1)C(=O)N1CCCCC1c1noc(c1)C
• InChI: InChI=1S/C18H27N3O4/c1-13-11-15(19-25-13)16-5-3-4-8-21(16)18(23)14-6-9-20(10-7-14)17(22)12-24-2/h11,14,16H,3-10,12H2,1-2H3
• InChIKey: JCBMBTSANTYSNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-{4-[2-(5-methyl-1,2-oxazol-3-yl)piperidine-1-carbonyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-methoxy-1-{4-[2-(5-methyl-1,2-oxazol-3-yl)piperidine-1-carbonyl]piperidin-1-yl}ethanone
• 别名: 1-{[1-(methoxyacetyl)-4-piperidinyl]carbonyl}-2-(5-methyl-3-isoxazolyl)piperidine

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 19.836779
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.3888345
• LogD (pH = 7.4): 0.38883653
• Log P: 0.38883656
• 摩尔折射率: 93.2796 cm^3
• 极化性: 35.57559 Å^3
• 极化表面积: 75.88 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0
• Log P: 0.46
• LOG S: -2.14
• 极化表面积: 75.88 Å^2