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

• ChemBase编号: 560276
• 分子式: C18H28N6O
• 平均质量: 344.45452
• 单一同位素质量: 344.23245955
• SMILES: n1(c(nnc1C1CCN(C(=O)C(C)(C)C)CC1)Cn1c(ncc1)C)C
• Canonical SMILES: O=C(C(C)(C)C)N1CCC(CC1)c1nnc(n1C)Cn1ccnc1C
• InChI: InChI=1S/C18H28N6O/c1-13-19-8-11-24(13)12-15-20-21-16(22(15)5)14-6-9-23(10-7-14)17(25)18(2,3)4/h8,11,14H,6-7,9-10,12H2,1-5H3
• InChIKey: SESLPIKIDTZYRP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -2.28
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 0.67

JChem

• 摩尔折射率: 98.4981 cm^3
• 极化性: 36.867172 Å^3
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.22506262
• LogD (pH = 7.4): 0.5577288
• Log P: 0.78003186