1-({1-[(6-methyl-4-oxo-4H-chromen-3-yl)methyl]piperidin-3-yl}methyl)-1H-1,2,3-triazole-4-carboxylic acid

• ChemBase编号: 368320
• 分子式: C20H22N4O4
• 平均质量: 382.41308
• 单一同位素质量: 382.1641052
• SMILES: c1(nnn(c1)CC1CN(Cc2c(=O)c3c(oc2)ccc(c3)C)CCC1)C(=O)O
• Canonical SMILES: Cc1ccc2c(c1)c(=O)c(co2)CN1CCCC(C1)Cn1nnc(c1)C(=O)O
• InChI: InChI=1S/C20H22N4O4/c1-13-4-5-18-16(7-13)19(25)15(12-28-18)10-23-6-2-3-14(8-23)9-24-11-17(20(26)27)21-22-24/h4-5,7,11-12,14H,2-3,6,8-10H2,1H3,(H,26,27)
• InChIKey: CCFVMUHOGFMFDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({1-[(6-methyl-4-oxo-4H-chromen-3-yl)methyl]piperidin-3-yl}methyl)-1H-1,2,3-triazole-4-carboxylic acid
• IUPAC传统名: 1-({1-[(6-methyl-4-oxochromen-3-yl)methyl]piperidin-3-yl}methyl)-1,2,3-triazole-4-carboxylic acid
• 别名: 1-({1-[(6-methyl-4-oxo-4H-chromen-3-yl)methyl]piperidin-3-yl}methyl)-1H-1,2,3-triazole-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8997
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.3192394
• LogD (pH = 7.4): -0.50134903
• Log P: -0.31898367
• 摩尔折射率: 114.5727 cm^3
• 极化性: 38.89498 Å^3
• 极化表面积: 97.55 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: 7
• 质子供体: 1
• Log P: -0.08
• LOG S: -1.92
• 极化表面积: 101.46 Å^2
• 可自由旋转的化学键: 5