3-{1-[3-(1H-1,2,3-benzotriazol-1-yl)propanoyl]piperidin-3-yl}benzoic acid

• ChemBase ID: 751159
• Molecular Formular: C21H22N4O3
• Molecular Mass: 378.42438
• Monoisotopic Mass: 378.16919058
• SMILES: n1nc2c(n1CCC(=O)N1CC(c3cc(C(=O)O)ccc3)CCC1)cccc2
• Canonical SMILES: O=C(N1CCCC(C1)c1cccc(c1)C(=O)O)CCn1nnc2c1cccc2
• InChI: InChI=1S/C21H22N4O3/c26-20(10-12-25-19-9-2-1-8-18(19)22-23-25)24-11-4-7-17(14-24)15-5-3-6-16(13-15)21(27)28/h1-3,5-6,8-9,13,17H,4,7,10-12,14H2,(H,27,28)
• InChIKey: PLFWHUJIMVSUKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[3-(1H-1,2,3-benzotriazol-1-yl)propanoyl]piperidin-3-yl}benzoic acid
• IUPAC Traditional name: 3-{1-[3-(1,2,3-benzotriazol-1-yl)propanoyl]piperidin-3-yl}benzoic acid
• Synonyms: 3-{1-[3-(1H-1,2,3-benzotriazol-1-yl)propanoyl]piperidin-3-yl}benzoic acid

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 4.041082
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3168888
• LogD (pH = 7.4): -0.34801617
• Log P: 2.7870896
• Molar Refractivity: 115.6385 cm^3
• Polarizability: 40.895733 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 1
• Log P: 3.3
• LOG S: -4.78