1-{3-[3-(propan-2-yloxy)benzoyl]piperidin-1-yl}-3-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one

• ChemBase ID: 372583
• Molecular Formular: C19H25N5O3
• Molecular Mass: 371.4335
• Monoisotopic Mass: 371.19573969
• SMILES: n1nn(cn1)CCC(=O)N1CC(C(=O)c2cc(OC(C)C)ccc2)CCC1
• Canonical SMILES: CC(Oc1cccc(c1)C(=O)C1CCCN(C1)C(=O)CCn1cnnn1)C
• InChI: InChI=1S/C19H25N5O3/c1-14(2)27-17-7-3-5-15(11-17)19(26)16-6-4-9-23(12-16)18(25)8-10-24-13-20-21-22-24/h3,5,7,11,13-14,16H,4,6,8-10,12H2,1-2H3
• InChIKey: VAHBIEXYBJOLJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[3-(propan-2-yloxy)benzoyl]piperidin-1-yl}-3-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one
• IUPAC Traditional name: 1-[3-(3-isopropoxybenzoyl)piperidin-1-yl]-3-(1,2,3,4-tetrazol-1-yl)propan-1-one
• Synonyms: (3-isopropoxyphenyl){1-[3-(1H-tetrazol-1-yl)propanoyl]-3-piperidinyl}methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.246946
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.307086
• LogD (pH = 7.4): 1.3070861
• Log P: 1.3070861
• Molar Refractivity: 113.6098 cm^3
• Polarizability: 38.333637 Å^3
• Polar Surface Area: 90.21 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.63
• LOG S: -2.33
• Polar Surface Area: 90.21 Å^2
• Rotatable Bonds: 6