methyl 4-[(2-{[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]carbamoyl}piperidin-1-yl)methyl]benzoate

• ChemBase ID: 558380
• Molecular Formular: C22H24N6O3
• Molecular Mass: 420.46436
• Monoisotopic Mass: 420.19098866
• SMILES: n1(nnnc1)c1ccc(NC(=O)C2N(Cc3ccc(C(=O)OC)cc3)CCCC2)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCCCC1C(=O)Nc1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C22H24N6O3/c1-31-22(30)17-7-5-16(6-8-17)14-27-13-3-2-4-20(27)21(29)24-18-9-11-19(12-10-18)28-15-23-25-26-28/h5-12,15,20H,2-4,13-14H2,1H3,(H,24,29)
• InChIKey: HSLOOITWSHQKKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[(2-{[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]carbamoyl}piperidin-1-yl)methyl]benzoate
• IUPAC Traditional name: methyl 4-[(2-{[4-(1,2,3,4-tetrazol-1-yl)phenyl]carbamoyl}piperidin-1-yl)methyl]benzoate
• Synonyms: methyl 4-{[2-({[4-(1H-tetrazol-1-yl)phenyl]amino}carbonyl)-1-piperidinyl]methyl}benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.154331
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.2873882
• LogD (pH = 7.4): 2.7404406
• Log P: 2.9301515
• Molar Refractivity: 119.8101 cm^3
• Polarizability: 44.560387 Å^3
• Polar Surface Area: 102.24 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 3.78
• LOG S: -4.05
• Polar Surface Area: 102.24 Å^2
• Rotatable Bonds: 6