2,2-dimethyl-1-(3-{[4-(2-methylpropyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)butan-1-one

• ChemBase编号: 692705
• 分子式: C18H32N4O
• 平均质量: 320.47288
• 单一同位素质量: 320.25761166
• SMILES: n1nc(cn1CC1CN(C(=O)C(CC)(C)C)CCC1)CC(C)C
• Canonical SMILES: CCC(C(=O)N1CCCC(C1)Cn1nnc(c1)CC(C)C)(C)C
• InChI: InChI=1S/C18H32N4O/c1-6-18(4,5)17(23)21-9-7-8-15(11-21)12-22-13-16(19-20-22)10-14(2)3/h13-15H,6-12H2,1-5H3
• InChIKey: WVVSZMAFAPWUDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-1-(3-{[4-(2-methylpropyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)butan-1-one
• IUPAC传统名: 2,2-dimethyl-1-(3-{[4-(2-methylpropyl)-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)butan-1-one
• 别名: 1-(2,2-dimethylbutanoyl)-3-[(4-isobutyl-1H-1,2,3-triazol-1-yl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5836794
• LogD (pH = 7.4): 3.5836868
• Log P: 3.5836868
• 摩尔折射率: 104.4313 cm^3
• 极化性: 36.125576 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 2.81
• LOG S: -3.94
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 12