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

• ChemBase编号: 577810
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c1(C(=O)N2CC(Cn3nnc(c3)CC(C)C)CCC2)c(=O)[nH]c(cc1)C
• Canonical SMILES: CC(Cc1nnn(c1)CC1CCCN(C1)C(=O)c1ccc([nH]c1=O)C)C
• InChI: InChI=1S/C19H27N5O2/c1-13(2)9-16-12-24(22-21-16)11-15-5-4-8-23(10-15)19(26)17-7-6-14(3)20-18(17)25/h6-7,12-13,15H,4-5,8-11H2,1-3H3,(H,20,25)
• InChIKey: STSOUTWHZPBRKO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.751429
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3690978
• LogD (pH = 7.4): 1.3689338
• Log P: 1.3691052
• 摩尔折射率: 113.4229 cm^3
• 极化性: 37.983166 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.57
• LOG S: -2.29
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 5