3-[1-(oxolan-2-ylmethyl)piperidin-4-yl]-1-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]urea

• ChemBase ID: 505678
• Molecular Formular: C18H25N7O2
• Molecular Mass: 371.4368
• Monoisotopic Mass: 371.20697308
• SMILES: n1(nnnc1)c1ccc(NC(=O)NC2CCN(CC3OCCC3)CC2)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)n1cnnn1)NC1CCN(CC1)CC1CCCO1
• InChI: InChI=1S/C18H25N7O2/c26-18(20-14-3-5-16(6-4-14)25-13-19-22-23-25)21-15-7-9-24(10-8-15)12-17-2-1-11-27-17/h3-6,13,15,17H,1-2,7-12H2,(H2,20,21,26)
• InChIKey: XJBKZNVUBOCUSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(oxolan-2-ylmethyl)piperidin-4-yl]-1-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]urea
• IUPAC Traditional name: 3-[1-(oxolan-2-ylmethyl)piperidin-4-yl]-1-[4-(1,2,3,4-tetrazol-1-yl)phenyl]urea
• Synonyms: N-[1-(tetrahydrofuran-2-ylmethyl)piperidin-4-yl]-N'-[4-(1H-tetrazol-1-yl)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.531259
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.3306663
• LogD (pH = 7.4): -0.5884661
• Log P: 0.58390623
• Molar Refractivity: 105.1351 cm^3
• Polarizability: 39.028522 Å^3
• Polar Surface Area: 97.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.58
• LOG S: -2.4
• Polar Surface Area: 97.2 Å^2
• Rotatable Bonds: 5