6-methyl-4-{3-[(4-phenyl-1H-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 644154
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c1(C(=O)N2CC(Cn3nnc(c3)c3ccccc3)CCC2)cc(=O)[nH]c(c1)C
• Canonical SMILES: O=C(c1cc(C)[nH]c(=O)c1)N1CCCC(C1)Cn1nnc(c1)c1ccccc1
• InChI: InChI=1S/C21H23N5O2/c1-15-10-18(11-20(27)22-15)21(28)25-9-5-6-16(12-25)13-26-14-19(23-24-26)17-7-3-2-4-8-17/h2-4,7-8,10-11,14,16H,5-6,9,12-13H2,1H3,(H,22,27)
• InChIKey: UZLOPPWLRXFQGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-4-{3-[(4-phenyl-1H-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 6-methyl-4-{3-[(4-phenyl-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}-1H-pyridin-2-one
• 别名: 6-methyl-4-({3-[(4-phenyl-1H-1,2,3-triazol-1-yl)methyl]-1-piperidinyl}carbonyl)-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 10.966891
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6864936
• LogD (pH = 7.4): 1.6863935
• Log P: 1.6864978
• 摩尔折射率: 119.744 cm^3
• 极化性: 41.62857 Å^3
• 极化表面积: 80.12 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: 1
• Log P: 1.44
• LOG S: -3.18
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 4