1-{[1-(1-benzoxepine-4-carbonyl)piperidin-3-yl]methyl}-1H-1,2,3-triazole-4-carboxylic acid

• ChemBase ID: 736102
• Molecular Formular: C20H20N4O4
• Molecular Mass: 380.3972
• Monoisotopic Mass: 380.14845514
• SMILES: c1(nnn(c1)CC1CN(C(=O)C2=Cc3c(OC=C2)cccc3)CCC1)C(=O)O
• Canonical SMILES: O=C(C1=Cc2ccccc2OC=C1)N1CCCC(C1)Cn1nnc(c1)C(=O)O
• InChI: InChI=1S/C20H20N4O4/c25-19(16-7-9-28-18-6-2-1-5-15(18)10-16)23-8-3-4-14(11-23)12-24-13-17(20(26)27)21-22-24/h1-2,5-7,9-10,13-14H,3-4,8,11-12H2,(H,26,27)
• InChIKey: QGUZHVWRKLFIBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[1-(1-benzoxepine-4-carbonyl)piperidin-3-yl]methyl}-1H-1,2,3-triazole-4-carboxylic acid
• IUPAC Traditional name: 1-{[1-(1-benzoxepine-4-carbonyl)piperidin-3-yl]methyl}-1,2,3-triazole-4-carboxylic acid
• Synonyms: 1-{[1-(1-benzoxepin-4-ylcarbonyl)piperidin-3-yl]methyl}-1H-1,2,3-triazole-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0250983
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.4850638
• LogD (pH = 7.4): -1.5163517
• Log P: 1.9552785
• Molar Refractivity: 114.2421 cm^3
• Polarizability: 38.512054 Å^3
• Polar Surface Area: 97.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.22
• LOG S: -3.87
• Polar Surface Area: 97.55 Å^2
• Rotatable Bonds: 4