1-[3-(3-chlorophenyl)phenyl]-N-(1H-1,2,4-triazol-5-ylmethyl)piperidin-4-amine

• ChemBase ID: 607077
• Molecular Formular: C20H22ClN5
• Molecular Mass: 367.87518
• Monoisotopic Mass: 367.15637341
• SMILES: n1c([nH]nc1)CNC1CCN(c2cc(c3cc(Cl)ccc3)ccc2)CC1
• Canonical SMILES: Clc1cccc(c1)c1cccc(c1)N1CCC(CC1)NCc1ncn[nH]1
• InChI: InChI=1S/C20H22ClN5/c21-17-5-1-3-15(11-17)16-4-2-6-19(12-16)26-9-7-18(8-10-26)22-13-20-23-14-24-25-20/h1-6,11-12,14,18,22H,7-10,13H2,(H,23,24,25)
• InChIKey: OQNWZEQZSZFLQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(3-chlorophenyl)phenyl]-N-(1H-1,2,4-triazol-5-ylmethyl)piperidin-4-amine
• IUPAC Traditional name: 1-[3-(3-chlorophenyl)phenyl]-N-(2H-1,2,4-triazol-3-ylmethyl)piperidin-4-amine
• Synonyms: 1-(3'-chloro-3-biphenylyl)-N-(1H-1,2,4-triazol-5-ylmethyl)-4-piperidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.392042
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2320921
• LogD (pH = 7.4): 2.8859634
• Log P: 3.0553656
• Molar Refractivity: 107.3851 cm^3
• Polarizability: 41.6507 Å^3
• Polar Surface Area: 56.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.9
• LOG S: -4.2
• Polar Surface Area: 56.84 Å^2
• Rotatable Bonds: 5