1-(5-methyl-1,2-oxazole-3-carbonyl)-3-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

• ChemBase编号: 578882
• 分子式: C19H28N6O2
• 平均质量: 372.46462
• 单一同位素质量: 372.22737417
• SMILES: n1(c(nnc1CN1CCCCC1)C1CN(C(=O)c2noc(c2)C)CCC1)C
• Canonical SMILES: Cc1onc(c1)C(=O)N1CCCC(C1)c1nnc(n1C)CN1CCCCC1
• InChI: InChI=1S/C19H28N6O2/c1-14-11-16(22-27-14)19(26)25-10-6-7-15(12-25)18-21-20-17(23(18)2)13-24-8-4-3-5-9-24/h11,15H,3-10,12-13H2,1-2H3
• InChIKey: RIWKMKKYLSQIBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-methyl-1,2-oxazole-3-carbonyl)-3-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-(5-methyl-1,2-oxazole-3-carbonyl)-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-[(5-methylisoxazol-3-yl)carbonyl]-3-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.6309455
• LogD (pH = 7.4): 0.66102844
• Log P: 0.7795534
• 摩尔折射率: 105.3118 cm^3
• 极化性: 38.577072 Å^3
• 极化表面积: 80.29 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: 0
• Log P: -0.03
• LOG S: -3.2
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 4