1-{3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-3-methoxypropan-1-one

• ChemBase编号: 677310
• 分子式: C16H24N6O2
• 平均质量: 332.40076
• 单一同位素质量: 332.19607404
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(C(=O)CCOC)CCC1)C
• Canonical SMILES: COCCC(=O)N1CCCC(C1)c1nnc(n1C)Cn1cncc1
• InChI: InChI=1S/C16H24N6O2/c1-20-14(11-21-8-6-17-12-21)18-19-16(20)13-4-3-7-22(10-13)15(23)5-9-24-2/h6,8,12-13H,3-5,7,9-11H2,1-2H3
• InChIKey: KGKNSSYQFTYVFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-3-methoxypropan-1-one
• IUPAC传统名: 1-{3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl}-3-methoxypropan-1-one
• 别名: 3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-1-(3-methoxypropanoyl)piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4492418
• LogD (pH = 7.4): -0.98448
• Log P: -0.92377067
• 摩尔折射率: 91.3538 cm^3
• 极化性: 33.9925 Å^3
• 极化表面积: 78.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.58
• LOG S: -2.44
• 极化表面积: 78.07 Å^2
• 可自由旋转的化学键: 6