N-[(3-chlorophenyl)methyl]-3-{1-[2-(1H-1,2,4-triazol-1-yl)propanoyl]piperidin-4-yl}propanamide

• ChemBase ID: 552969
• Molecular Formular: C20H26ClN5O2
• Molecular Mass: 403.90574
• Monoisotopic Mass: 403.17750278
• SMILES: C(=O)(C(n1ncnc1)C)N1CCC(CC1)CCC(=O)NCc1cc(Cl)ccc1
• Canonical SMILES: O=C(NCc1cccc(c1)Cl)CCC1CCN(CC1)C(=O)C(n1cncn1)C
• InChI: InChI=1S/C20H26ClN5O2/c1-15(26-14-22-13-24-26)20(28)25-9-7-16(8-10-25)5-6-19(27)23-12-17-3-2-4-18(21)11-17/h2-4,11,13-16H,5-10,12H2,1H3,(H,23,27)
• InChIKey: XVBZAAWAHWTINV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-chlorophenyl)methyl]-3-{1-[2-(1H-1,2,4-triazol-1-yl)propanoyl]piperidin-4-yl}propanamide
• IUPAC Traditional name: N-[(3-chlorophenyl)methyl]-3-{1-[2-(1,2,4-triazol-1-yl)propanoyl]piperidin-4-yl}propanamide
• Synonyms: N-(3-chlorobenzyl)-3-{1-[2-(1H-1,2,4-triazol-1-yl)propanoyl]-4-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.773787
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8530837
• LogD (pH = 7.4): 1.8532729
• Log P: 1.8532753
• Molar Refractivity: 120.0239 cm^3
• Polarizability: 41.534634 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.99
• LOG S: -4.25
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 7