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

• ChemBase ID: 604533
• Molecular Formular: C18H32N6
• Molecular Mass: 332.48688
• Monoisotopic Mass: 332.26884505
• SMILES: n1(c(nnc1CN1CCCC1)C1CN(C2CCNCC2)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)C1CCNCC1)CN1CCCC1
• InChI: InChI=1S/C18H32N6/c1-22-17(14-23-10-2-3-11-23)20-21-18(22)15-5-4-12-24(13-15)16-6-8-19-9-7-16/h15-16,19H,2-14H2,1H3
• InChIKey: IQMLWILQMSWRAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 37.960533 Å^3
• Polar Surface Area: 49.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -6.9167247
• LogD (pH = 7.4): -3.3554442
• Log P: -0.05228291
• Molar Refractivity: 99.7058 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 49.22 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 1
• Log P: 1.17
• LOG S: -1.62