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

• ChemBase编号: 767502
• 分子式: C22H26N4O3
• 平均质量: 394.46684
• 单一同位素质量: 394.20049071
• SMILES: c1(c(c(on1)C)COC)C(=O)N1CC(c2c(cn[nH]2)Cc2ccccc2)CCC1
• Canonical SMILES: COCc1c(C)onc1C(=O)N1CCCC(C1)c1[nH]ncc1Cc1ccccc1
• InChI: InChI=1S/C22H26N4O3/c1-15-19(14-28-2)21(25-29-15)22(27)26-10-6-9-17(13-26)20-18(12-23-24-20)11-16-7-4-3-5-8-16/h3-5,7-8,12,17H,6,9-11,13-14H2,1-2H3,(H,23,24)
• InChIKey: MXCKORWFTZFRKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-benzyl-1H-pyrazol-5-yl)-1-[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]piperidine
• IUPAC传统名: 3-(4-benzyl-2H-pyrazol-3-yl)-1-[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]piperidine
• 别名: 3-(4-benzyl-1H-pyrazol-5-yl)-1-{[4-(methoxymethyl)-5-methylisoxazol-3-yl]carbonyl}piperidine

理论计算性质

Provided by Chembridge

• Log P: 1.14
• LOG S: -3.04
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1

JChem

• 摩尔折射率: 112.7825 cm^3
• 极化性: 41.543587 Å^3
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.806199
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.647623
• LogD (pH = 7.4): 2.6477418
• Log P: 2.6477435