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

• ChemBase编号: 609973
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(C(=O)CCc2ccccc2)CCC1)C
• Canonical SMILES: O=C(N1CCCC(C1)c1nnc(n1C)Cn1cncc1)CCc1ccccc1
• InChI: InChI=1S/C21H26N6O/c1-25-19(15-26-13-11-22-16-26)23-24-21(25)18-8-5-12-27(14-18)20(28)10-9-17-6-3-2-4-7-17/h2-4,6-7,11,13,16,18H,5,8-10,12,14-15H2,1H3
• InChIKey: IAVKQANHOQETNW-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-phenylpropan-1-one
• IUPAC传统名: 1-{3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl}-3-phenylpropan-1-one
• 别名: 3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-1-(3-phenylpropanoyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7667755
• LogD (pH = 7.4): 1.2315372
• Log P: 1.2922467
• 摩尔折射率: 109.5239 cm^3
• 极化性: 41.001286 Å^3
• 极化表面积: 68.84 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: 4
• 质子供体: 0
• Log P: 1.63
• LOG S: -3.35
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 6