N-(3-chlorophenyl)-4-[4-(piperazin-1-ylmethyl)-1H-1,2,3-triazol-1-yl]piperidine-1-carboxamide

• ChemBase ID: 361941
• Molecular Formular: C19H26ClN7O
• Molecular Mass: 403.90904
• Monoisotopic Mass: 403.18873617
• SMILES: n1n(cc(n1)CN1CCNCC1)C1CCN(C(=O)Nc2cc(Cl)ccc2)CC1
• Canonical SMILES: Clc1cccc(c1)NC(=O)N1CCC(CC1)n1nnc(c1)CN1CCNCC1
• InChI: InChI=1S/C19H26ClN7O/c20-15-2-1-3-16(12-15)22-19(28)26-8-4-18(5-9-26)27-14-17(23-24-27)13-25-10-6-21-7-11-25/h1-3,12,14,18,21H,4-11,13H2,(H,22,28)
• InChIKey: VZNASVULAXZAGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-chlorophenyl)-4-[4-(piperazin-1-ylmethyl)-1H-1,2,3-triazol-1-yl]piperidine-1-carboxamide
• IUPAC Traditional name: N-(3-chlorophenyl)-4-[4-(piperazin-1-ylmethyl)-1,2,3-triazol-1-yl]piperidine-1-carboxamide
• Synonyms: N-(3-chlorophenyl)-4-[4-(piperazin-1-ylmethyl)-1H-1,2,3-triazol-1-yl]piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.096606
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.8440822
• LogD (pH = 7.4): -0.5313997
• Log P: 1.2726145
• Molar Refractivity: 121.7532 cm^3
• Polarizability: 41.92872 Å^3
• Polar Surface Area: 78.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.74
• LOG S: -2.78
• Polar Surface Area: 78.32 Å^2
• Rotatable Bonds: 4