6-(3-{[4-(2-hydroxypropan-2-yl)-1H-1,2,3-triazol-1-yl]methyl}piperidine-1-carbonyl)-2,2-dimethyl-3,4-dihydro-2H-pyran-4-one

• ChemBase编号: 349699
• 分子式: C19H28N4O4
• 平均质量: 376.45002
• 单一同位素质量: 376.2110554
• SMILES: c1(nnn(c1)CC1CN(C(=O)C2=CC(=O)CC(O2)(C)C)CCC1)C(O)(C)C
• Canonical SMILES: O=C1C=C(OC(C1)(C)C)C(=O)N1CCCC(C1)Cn1nnc(c1)C(O)(C)C
• InChI: InChI=1S/C19H28N4O4/c1-18(2)9-14(24)8-15(27-18)17(25)22-7-5-6-13(10-22)11-23-12-16(20-21-23)19(3,4)26/h8,12-13,26H,5-7,9-11H2,1-4H3
• InChIKey: AWZCUZNYHGRGKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-{[4-(2-hydroxypropan-2-yl)-1H-1,2,3-triazol-1-yl]methyl}piperidine-1-carbonyl)-2,2-dimethyl-3,4-dihydro-2H-pyran-4-one
• IUPAC传统名: 6-(3-{[4-(2-hydroxypropan-2-yl)-1,2,3-triazol-1-yl]methyl}piperidine-1-carbonyl)-2,2-dimethyl-3H-pyran-4-one
• 别名: 6-[(3-{[4-(1-hydroxy-1-methylethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)carbonyl]-2,2-dimethyl-2,3-di

理论计算性质

JChem

• Acid pKa: 13.692896
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.83345824
• LogD (pH = 7.4): 0.83346003
• Log P: 0.8334603
• 摩尔折射率: 112.6911 cm^3
• 极化性: 38.51882 Å^3
• 极化表面积: 97.55 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: 6
• 质子供体: 1
• Log P: 0.79
• LOG S: -2.62
• 极化表面积: 97.55 Å^2
• 可自由旋转的化学键: 4