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

• ChemBase ID: 473978
• Molecular Formular: C20H28FN5
• Molecular Mass: 357.4682232
• Monoisotopic Mass: 357.23287414
• SMILES: n1(c(nnc1CN1CCCC1)C1CN(Cc2cc(F)ccc2)CCC1)C
• Canonical SMILES: Fc1cccc(c1)CN1CCCC(C1)c1nnc(n1C)CN1CCCC1
• InChI: InChI=1S/C20H28FN5/c1-24-19(15-25-9-2-3-10-25)22-23-20(24)17-7-5-11-26(14-17)13-16-6-4-8-18(21)12-16/h4,6,8,12,17H,2-3,5,7,9-11,13-15H2,1H3
• InChIKey: NFWXWPNIPMOEPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.1232116
• LogD (pH = 7.4): 1.0394945
• Log P: 2.171134
• Molar Refractivity: 104.3784 cm^3
• Polarizability: 39.038765 Å^3
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.5
• LOG S: -2.93
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 5