3-hydroxy-1-[(3-methoxyphenyl)methyl]-3-{[4-(4H-1,2,4-triazol-4-yl)piperidin-1-yl]methyl}piperidin-2-one

• ChemBase ID: 616903
• Molecular Formular: C21H29N5O3
• Molecular Mass: 399.48666
• Monoisotopic Mass: 399.22703981
• SMILES: C1(C(=O)N(Cc2cc(OC)ccc2)CCC1)(CN1CCC(n2cnnc2)CC1)O
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1=O)(O)CN1CCC(CC1)n1cnnc1
• InChI: InChI=1S/C21H29N5O3/c1-29-19-5-2-4-17(12-19)13-25-9-3-8-21(28,20(25)27)14-24-10-6-18(7-11-24)26-15-22-23-16-26/h2,4-5,12,15-16,18,28H,3,6-11,13-14H2,1H3
• InChIKey: LSDMKEDYHDQZJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-1-[(3-methoxyphenyl)methyl]-3-{[4-(4H-1,2,4-triazol-4-yl)piperidin-1-yl]methyl}piperidin-2-one
• IUPAC Traditional name: 3-hydroxy-1-[(3-methoxyphenyl)methyl]-3-{[4-(1,2,4-triazol-4-yl)piperidin-1-yl]methyl}piperidin-2-one
• Synonyms: 3-hydroxy-1-(3-methoxybenzyl)-3-{[4-(4H-1,2,4-triazol-4-yl)piperidin-1-yl]methyl}piperidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.4455185
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.4564834
• LogD (pH = 7.4): -1.9683691
• Log P: -0.16638932
• Molar Refractivity: 111.8961 cm^3
• Polarizability: 42.307884 Å^3
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.64
• LOG S: -2.66
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 6