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

• ChemBase ID: 541128
• Molecular Formular: C21H25N5O
• Molecular Mass: 363.4561
• Monoisotopic Mass: 363.20591045
• SMILES: n1c([nH]nc1)CNC1CCN(c2cc(c3cc(OC)ccc3)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)c1cccc(c1)N1CCC(CC1)NCc1ncn[nH]1
• InChI: InChI=1S/C21H25N5O/c1-27-20-7-3-5-17(13-20)16-4-2-6-19(12-16)26-10-8-18(9-11-26)22-14-21-23-15-24-25-21/h2-7,12-13,15,18,22H,8-11,14H2,1H3,(H,23,24,25)
• InChIKey: NVOXQWDTCLXTCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 2
• Log P: 3.09
• LOG S: -3.48
• Polar Surface Area: 66.07 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4

JChem

• LogD (pH = 5.5): 0.47064683
• LogD (pH = 7.4): 2.1242568
• Log P: 2.2936532
• Molar Refractivity: 109.0435 cm^3
• Polarizability: 42.321377 Å^3
• Polar Surface Area: 66.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 8.39204
• H Acceptors: 5
• H Donor: 2