1-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-3-[2-methoxy-4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]urea

• ChemBase ID: 685430
• Molecular Formular: C17H25N7O3
• Molecular Mass: 375.4255
• Monoisotopic Mass: 375.2018877
• SMILES: n1(nnnc1)c1cc(c(NC(=O)NCCN2C(CO)CCCC2)cc1)OC
• Canonical SMILES: OCC1CCCCN1CCNC(=O)Nc1ccc(cc1OC)n1cnnn1
• InChI: InChI=1S/C17H25N7O3/c1-27-16-10-13(24-12-19-21-22-24)5-6-15(16)20-17(26)18-7-9-23-8-3-2-4-14(23)11-25/h5-6,10,12,14,25H,2-4,7-9,11H2,1H3,(H2,18,20,26)
• InChIKey: XEMMMPCVPSSUQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-3-[2-methoxy-4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]urea
• IUPAC Traditional name: 1-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-3-[2-methoxy-4-(1,2,3,4-tetrazol-1-yl)phenyl]urea
• Synonyms: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-N'-[2-methoxy-4-(1H-tetrazol-1-yl)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.520352
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -2.421395
• LogD (pH = 7.4): -0.647267
• Log P: 0.2195155
• Molar Refractivity: 104.0161 cm^3
• Polarizability: 38.547585 Å^3
• Polar Surface Area: 117.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: 0.98
• LOG S: -2.77
• Polar Surface Area: 117.43 Å^2
• Rotatable Bonds: 7