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

• ChemBase ID: 368320
• Molecular Formular: C20H22N4O4
• Molecular Mass: 382.41308
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({1-[(6-methyl-4-oxo-4H-chromen-3-yl)methyl]piperidin-3-yl}methyl)-1H-1,2,3-triazole-4-carboxylic acid
• IUPAC Traditional name: 1-({1-[(6-methyl-4-oxochromen-3-yl)methyl]piperidin-3-yl}methyl)-1,2,3-triazole-4-carboxylic acid
• Synonyms: 1-({1-[(6-methyl-4-oxo-4H-chromen-3-yl)methyl]piperidin-3-yl}methyl)-1H-1,2,3-triazole-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8997
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.3192394
• LogD (pH = 7.4): -0.50134903
• Log P: -0.31898367
• Molar Refractivity: 114.5727 cm^3
• Polarizability: 38.89498 Å^3
• Polar Surface Area: 97.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.08
• LOG S: -1.92
• Polar Surface Area: 101.46 Å^2
• Rotatable Bonds: 5