1-[(3-methoxyphenyl)methyl]-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

• ChemBase ID: 334565
• Molecular Formular: C21H31N5O
• Molecular Mass: 369.50374
• Monoisotopic Mass: 369.25286064
• SMILES: n1(c(nnc1CN1CCCC1)C1CN(Cc2cc(OC)ccc2)CCC1)C
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1)c1nnc(n1C)CN1CCCC1
• InChI: InChI=1S/C21H31N5O/c1-24-20(16-25-10-3-4-11-25)22-23-21(24)18-8-6-12-26(15-18)14-17-7-5-9-19(13-17)27-2/h5,7,9,13,18H,3-4,6,8,10-12,14-16H2,1-2H3
• InChIKey: AADRQBDHOCSJGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-methoxyphenyl)methyl]-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC Traditional name: 1-[(3-methoxyphenyl)methyl]-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• Synonyms: 1-(3-methoxybenzyl)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.6710494
• LogD (pH = 7.4): 0.4414284
• Log P: 1.8707608
• Molar Refractivity: 110.6252 cm^3
• Polarizability: 41.906254 Å^3
• Polar Surface Area: 46.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.37
• LOG S: -2.91
• Polar Surface Area: 46.42 Å^2
• Rotatable Bonds: 6