N-[5-chloro-2-(1H-1,2,4-triazol-1-yl)phenyl]-3-(1H-imidazol-1-ylmethyl)piperidine-1-carboxamide

• ChemBase ID: 844005
• Molecular Formular: C18H20ClN7O
• Molecular Mass: 385.8507
• Monoisotopic Mass: 385.14178598
• SMILES: C(=O)(N1CC(Cn2cncc2)CCC1)Nc1c(n2ncnc2)ccc(c1)Cl
• Canonical SMILES: Clc1ccc(c(c1)NC(=O)N1CCCC(C1)Cn1ccnc1)n1ncnc1
• InChI: InChI=1S/C18H20ClN7O/c19-15-3-4-17(26-13-21-11-22-26)16(8-15)23-18(27)25-6-1-2-14(10-25)9-24-7-5-20-12-24/h3-5,7-8,11-14H,1-2,6,9-10H2,(H,23,27)
• InChIKey: MFZHJBYSBLTTNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[5-chloro-2-(1H-1,2,4-triazol-1-yl)phenyl]-3-(1H-imidazol-1-ylmethyl)piperidine-1-carboxamide
• IUPAC Traditional name: N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-(imidazol-1-ylmethyl)piperidine-1-carboxamide
• Synonyms: N-[5-chloro-2-(1H-1,2,4-triazol-1-yl)phenyl]-3-(1H-imidazol-1-ylmethyl)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.143583
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2126682
• LogD (pH = 7.4): 1.6769656
• Log P: 1.7453523
• Molar Refractivity: 105.8234 cm^3
• Polarizability: 39.317806 Å^3
• Polar Surface Area: 80.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.34
• LOG S: -3.16
• Polar Surface Area: 80.87 Å^2
• Rotatable Bonds: 4