1-{1-[4-(4H-1,2,4-triazol-4-yl)benzoyl]piperidin-4-yl}piperidin-4-ol

• ChemBase ID: 313380
• Molecular Formular: C19H25N5O2
• Molecular Mass: 355.4341
• Monoisotopic Mass: 355.20082507
• SMILES: n1(cnnc1)c1ccc(C(=O)N2CCC(N3CCC(CC3)O)CC2)cc1
• Canonical SMILES: OC1CCN(CC1)C1CCN(CC1)C(=O)c1ccc(cc1)n1cnnc1
• InChI: InChI=1S/C19H25N5O2/c25-18-7-11-22(12-8-18)17-5-9-23(10-6-17)19(26)15-1-3-16(4-2-15)24-13-20-21-14-24/h1-4,13-14,17-18,25H,5-12H2
• InChIKey: OMVPPCFVOYVVEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[4-(4H-1,2,4-triazol-4-yl)benzoyl]piperidin-4-yl}piperidin-4-ol
• IUPAC Traditional name: 1-{1-[4-(1,2,4-triazol-4-yl)benzoyl]piperidin-4-yl}piperidin-4-ol
• Synonyms: 1'-[4-(4H-1,2,4-triazol-4-yl)benzoyl]-1,4'-bipiperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.179258
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.8169518
• LogD (pH = 7.4): -2.2586472
• Log P: -0.5811832
• Molar Refractivity: 112.2698 cm^3
• Polarizability: 38.472225 Å^3
• Polar Surface Area: 74.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.7
• LOG S: -2.5
• Polar Surface Area: 74.49 Å^2
• Rotatable Bonds: 3