2,2-dimethyl-1-(3-{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: 732342
• 分子式: C18H28N6O
• 平均质量: 344.45452
• 单一同位素质量: 344.23245955
• SMILES: n1(c(nnc1Cn1c(ncc1)C)C1CN(C(=O)C(C)(C)C)CCC1)C
• Canonical SMILES: O=C(C(C)(C)C)N1CCCC(C1)c1nnc(n1C)Cn1ccnc1C
• InChI: InChI=1S/C18H28N6O/c1-13-19-8-10-23(13)12-15-20-21-16(22(15)5)14-7-6-9-24(11-14)17(25)18(2,3)4/h8,10,14H,6-7,9,11-12H2,1-5H3
• InChIKey: NBYJOLPIYBMAEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-1-(3-{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-(3-{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)-3-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.06914723
• LogD (pH = 7.4): 0.7136364
• Log P: 0.9359393
• 摩尔折射率: 98.3441 cm^3
• 极化性: 36.867096 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.71
• LOG S: -2.32
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 4