2-{3-[(4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}-4H-chromen-4-one

• ChemBase编号: 456443
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: c1(C(=O)N2CC(Cn3nnc(c3)C3CC3)CCC2)cc(=O)c2c(o1)cccc2
• Canonical SMILES: O=C(c1cc(=O)c2c(o1)cccc2)N1CCCC(C1)Cn1nnc(c1)C1CC1
• InChI: InChI=1S/C21H22N4O3/c26-18-10-20(28-19-6-2-1-5-16(18)19)21(27)24-9-3-4-14(11-24)12-25-13-17(22-23-25)15-7-8-15/h1-2,5-6,10,13-15H,3-4,7-9,11-12H2
• InChIKey: NEGIKFSNPAQNRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[(4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}-4H-chromen-4-one
• IUPAC传统名: 2-{3-[(4-cyclopropyl-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}chromen-4-one
• 别名: 2-({3-[(4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}carbonyl)-4H-chromen-4-one

理论计算性质

JChem

• Acid pKa: 14.109398
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2077029
• LogD (pH = 7.4): 2.207707
• Log P: 2.2077072
• 摩尔折射率: 115.7003 cm^3
• 极化性: 39.249012 Å^3
• 极化表面积: 77.32 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: 5
• 质子供体: 0
• Log P: 1.15
• LOG S: -2.94
• 极化表面积: 81.23 Å^2
• 可自由旋转的化学键: 5