N-(4-{[4-(3-hydroxypropyl)-1H-1,2,3-triazol-1-yl]methyl}piperidine-1-carbonyl)benzamide

• ChemBase ID: 502254
• Molecular Formular: C19H25N5O3
• Molecular Mass: 371.4335
• Monoisotopic Mass: 371.19573969
• SMILES: C(=O)(NC(=O)c1ccccc1)N1CCC(Cn2nnc(c2)CCCO)CC1
• Canonical SMILES: OCCCc1nnn(c1)CC1CCN(CC1)C(=O)NC(=O)c1ccccc1
• InChI: InChI=1S/C19H25N5O3/c25-12-4-7-17-14-24(22-21-17)13-15-8-10-23(11-9-15)19(27)20-18(26)16-5-2-1-3-6-16/h1-3,5-6,14-15,25H,4,7-13H2,(H,20,26,27)
• InChIKey: VUWQLHCHKLHDSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-{[4-(3-hydroxypropyl)-1H-1,2,3-triazol-1-yl]methyl}piperidine-1-carbonyl)benzamide
• IUPAC Traditional name: N-(4-{[4-(3-hydroxypropyl)-1,2,3-triazol-1-yl]methyl}piperidine-1-carbonyl)benzamide
• Synonyms: N-benzoyl-4-{[4-(3-hydroxypropyl)-1H-1,2,3-triazol-1-yl]methyl}-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.526205
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0835537
• LogD (pH = 7.4): 1.0832415
• Log P: 1.0835645
• Molar Refractivity: 112.5199 cm^3
• Polarizability: 38.091904 Å^3
• Polar Surface Area: 100.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.81
• LOG S: -2.6
• Polar Surface Area: 100.35 Å^2
• Rotatable Bonds: 6