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

• ChemBase编号: 475607
• 分子式: C19H28N6O2
• 平均质量: 372.46462
• 单一同位素质量: 372.22737417
• SMILES: n1(c(nnc1C1CCN(C(=O)c2ncoc2C)CC1)CN1CCCCC1)C
• Canonical SMILES: O=C(c1ncoc1C)N1CCC(CC1)c1nnc(n1C)CN1CCCCC1
• InChI: InChI=1S/C19H28N6O2/c1-14-17(20-13-27-14)19(26)25-10-6-15(7-11-25)18-22-21-16(23(18)2)12-24-8-4-3-5-9-24/h13,15H,3-12H2,1-2H3
• InChIKey: NJJJARUPONIOCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-methyl-1,3-oxazole-4-carbonyl)-4-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-(5-methyl-1,3-oxazole-4-carbonyl)-4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-[(5-methyl-1,3-oxazol-4-yl)carbonyl]-4-[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): -1.2106582
• LogD (pH = 7.4): 0.0821785
• Log P: 0.20099191
• 摩尔折射率: 104.7332 cm^3
• 极化性: 38.57423 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: -0.04
• LOG S: -3.19
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 4