3-[5-(hydroxymethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-N-[3-(1,3-oxazol-5-yl)phenyl]piperidine-1-carboxamide

• ChemBase编号: 631319
• 分子式: C19H22N6O3
• 平均质量: 382.41638
• 单一同位素质量: 382.17533859
• SMILES: c1(n(c(nn1)CO)C)C1CN(C(=O)Nc2cc(c3ocnc3)ccc2)CCC1
• Canonical SMILES: OCc1nnc(n1C)C1CCCN(C1)C(=O)Nc1cccc(c1)c1cnco1
• InChI: InChI=1S/C19H22N6O3/c1-24-17(11-26)22-23-18(24)14-5-3-7-25(10-14)19(27)21-15-6-2-4-13(8-15)16-9-20-12-28-16/h2,4,6,8-9,12,14,26H,3,5,7,10-11H2,1H3,(H,21,27)
• InChIKey: YALCTXZHZXXBMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(hydroxymethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-N-[3-(1,3-oxazol-5-yl)phenyl]piperidine-1-carboxamide
• IUPAC传统名: 3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]-N-[3-(1,3-oxazol-5-yl)phenyl]piperidine-1-carboxamide
• 别名: 3-[5-(hydroxymethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-N-[3-(1,3-oxazol-5-yl)phenyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.066686
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.16692013
• LogD (pH = 7.4): -0.16687539
• Log P: -0.16687392
• 摩尔折射率: 105.4077 cm^3
• 极化性: 39.685474 Å^3
• 极化表面积: 109.31 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: 6
• 质子供体: 2
• Log P: -0.27
• LOG S: -3.07
• 极化表面积: 109.31 Å^2
• 可自由旋转的化学键: 4