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

• ChemBase编号: 832477
• 分子式: C19H30N6O
• 平均质量: 358.4811
• 单一同位素质量: 358.24810961
• SMILES: n1(c(nnc1C1CCN(Cc2nc(oc2)C)CC1)CN1CCCCC1)C
• Canonical SMILES: Cc1occ(n1)CN1CCC(CC1)c1nnc(n1C)CN1CCCCC1
• InChI: InChI=1S/C19H30N6O/c1-15-20-17(14-26-15)12-25-10-6-16(7-11-25)19-22-21-18(23(19)2)13-24-8-4-3-5-9-24/h14,16H,3-13H2,1-2H3
• InChIKey: GBNOMYDBRDTYRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methyl-1,3-oxazol-4-yl)methyl]-4-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-[(2-methyl-1,3-oxazol-4-yl)methyl]-4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-[(2-methyl-1,3-oxazol-4-yl)methyl]-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): -2.5948725
• LogD (pH = 7.4): 0.15745395
• Log P: 0.46352124
• 摩尔折射率: 103.5449 cm^3
• 极化性: 38.979595 Å^3
• 极化表面积: 63.22 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: 0.87
• LOG S: -1.55
• 极化表面积: 63.22 Å^2
• 可自由旋转的化学键: 5