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

• ChemBase编号: 605761
• 分子式: C22H28N6O
• 平均质量: 392.49732
• 单一同位素质量: 392.23245955
• SMILES: n1(c(nnc1C1CCN(C(=O)CCc2ccccc2)CC1)Cn1c(ncc1)C)C
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc(n1C)Cn1ccnc1C)CCc1ccccc1
• InChI: InChI=1S/C22H28N6O/c1-17-23-12-15-28(17)16-20-24-25-22(26(20)2)19-10-13-27(14-11-19)21(29)9-8-18-6-4-3-5-7-18/h3-7,12,15,19H,8-11,13-14,16H2,1-2H3
• InChIKey: GMEWCZHXNUUHNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-3-phenylpropan-1-one
• IUPAC传统名: 1-(4-{4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}piperidin-1-yl)-3-phenylpropan-1-one
• 别名: 4-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)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): 0.25431016
• LogD (pH = 7.4): 1.0371009
• Log P: 1.259404
• 摩尔折射率: 114.1186 cm^3
• 极化性: 42.76445 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: 1.66
• LOG S: -3.48
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 6