N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-3-(4H-1,2,4-triazol-3-yl)piperidine-1-carboxamide

• ChemBase编号: 705132
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: C(=O)(N1CC(c2nnc[nH]2)CCC1)Nc1cc2c(oc(=O)cc2C)cc1C
• Canonical SMILES: O=C(N1CCCC(C1)c1nnc[nH]1)Nc1cc2c(C)cc(=O)oc2cc1C
• InChI: InChI=1S/C19H21N5O3/c1-11-7-17(25)27-16-6-12(2)15(8-14(11)16)22-19(26)24-5-3-4-13(9-24)18-20-10-21-23-18/h6-8,10,13H,3-5,9H2,1-2H3,(H,22,26)(H,20,21,23)
• InChIKey: LXHOXADFGGSLJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-3-(4H-1,2,4-triazol-3-yl)piperidine-1-carboxamide
• IUPAC传统名: N-(4,7-dimethyl-2-oxochromen-6-yl)-3-(4H-1,2,4-triazol-3-yl)piperidine-1-carboxamide
• 别名: N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-3-(4H-1,2,4-triazol-3-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 9.8614025
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4172149
• LogD (pH = 7.4): 1.4160961
• Log P: 1.4174453
• 摩尔折射率: 103.4588 cm^3
• 极化性: 37.52484 Å^3
• 极化表面积: 100.21 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.2
• LOG S: -2.9
• 极化表面积: 104.12 Å^2
• 可自由旋转的化学键: 2