N-{[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]methyl}-4-(piperidin-3-yl)benzamide

• ChemBase ID: 674307
• Molecular Formular: C19H27N5O2
• Molecular Mass: 357.44998
• Monoisotopic Mass: 357.21647513
• SMILES: c1(n(cnn1)CCCOC)CNC(=O)c1ccc(cc1)C1CNCCC1
• Canonical SMILES: COCCCn1cnnc1CNC(=O)c1ccc(cc1)C1CCCNC1
• InChI: InChI=1S/C19H27N5O2/c1-26-11-3-10-24-14-22-23-18(24)13-21-19(25)16-7-5-15(6-8-16)17-4-2-9-20-12-17/h5-8,14,17,20H,2-4,9-13H2,1H3,(H,21,25)
• InChIKey: NNVBKXZWCKIXBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]methyl}-4-(piperidin-3-yl)benzamide
• IUPAC Traditional name: N-{[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]methyl}-4-(piperidin-3-yl)benzamide
• Synonyms: N-{[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]methyl}-4-piperidin-3-ylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.940694
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.0325267
• LogD (pH = 7.4): -2.3208487
• Log P: 0.185959
• Molar Refractivity: 103.2933 cm^3
• Polarizability: 38.441303 Å^3
• Polar Surface Area: 81.07 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.73
• LOG S: -2.43
• Polar Surface Area: 81.07 Å^2
• Rotatable Bonds: 8