N-(4-methoxy-2-methylphenyl)-3-{1-[2-(4H-1,2,4-triazol-4-yl)ethyl]piperidin-3-yl}propanamide

• ChemBase ID: 378912
• Molecular Formular: C20H29N5O2
• Molecular Mass: 371.47656
• Monoisotopic Mass: 371.23212519
• SMILES: n1(cnnc1)CCN1CC(CCC(=O)Nc2c(cc(cc2)OC)C)CCC1
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)CCC1CCCN(C1)CCn1cnnc1
• InChI: InChI=1S/C20H29N5O2/c1-16-12-18(27-2)6-7-19(16)23-20(26)8-5-17-4-3-9-24(13-17)10-11-25-14-21-22-15-25/h6-7,12,14-15,17H,3-5,8-11,13H2,1-2H3,(H,23,26)
• InChIKey: JVFNMCODUARCJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-methoxy-2-methylphenyl)-3-{1-[2-(4H-1,2,4-triazol-4-yl)ethyl]piperidin-3-yl}propanamide
• IUPAC Traditional name: N-(4-methoxy-2-methylphenyl)-3-{1-[2-(1,2,4-triazol-4-yl)ethyl]piperidin-3-yl}propanamide
• Synonyms: N-(4-methoxy-2-methylphenyl)-3-{1-[2-(4H-1,2,4-triazol-4-yl)ethyl]piperidin-3-yl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.988184
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3568974
• LogD (pH = 7.4): 0.32893193
• Log P: 1.7109313
• Molar Refractivity: 109.4075 cm^3
• Polarizability: 40.472904 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.01
• LOG S: -3.62
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 8