1-[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-3-(1-methyl-1H-imidazole-2-carbonyl)piperidine

• ChemBase编号: 589269
• 分子式: C17H22N4O4
• 平均质量: 346.38098
• 单一同位素质量: 346.1641052
• SMILES: c1(c(c(on1)C)COC)C(=O)N1CC(C(=O)c2n(ccn2)C)CCC1
• Canonical SMILES: COCc1c(C)onc1C(=O)N1CCCC(C1)C(=O)c1nccn1C
• InChI: InChI=1S/C17H22N4O4/c1-11-13(10-24-3)14(19-25-11)17(23)21-7-4-5-12(9-21)15(22)16-18-6-8-20(16)2/h6,8,12H,4-5,7,9-10H2,1-3H3
• InChIKey: UZRFCUOBCZLTLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-3-(1-methyl-1H-imidazole-2-carbonyl)piperidine
• IUPAC传统名: 1-[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-3-(1-methylimidazole-2-carbonyl)piperidine
• 别名: (1-{[4-(methoxymethyl)-5-methyl-3-isoxazolyl]carbonyl}-3-piperidinyl)(1-methyl-1H-imidazol-2-yl)methanone

理论计算性质

JChem

• Acid pKa: 15.689072
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5467891
• LogD (pH = 7.4): 0.56277174
• Log P: 0.5629801
• 摩尔折射率: 92.0903 cm^3
• 极化性: 33.95452 Å^3
• 极化表面积: 90.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -1.52
• LOG S: -1.74
• 极化表面积: 90.46 Å^2
• 可自由旋转的化学键: 5