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

• ChemBase ID: 617933
• Molecular Formular: C23H30N6
• Molecular Mass: 390.5245
• Monoisotopic Mass: 390.25319499
• SMILES: n1(c(nnc1C1CCN(Cc2c3c(ncc2)cccc3)CC1)CN1CCCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)Cc1ccnc2c1cccc2)CN1CCCC1
• InChI: InChI=1S/C23H30N6/c1-27-22(17-28-12-4-5-13-28)25-26-23(27)18-9-14-29(15-10-18)16-19-8-11-24-21-7-3-2-6-20(19)21/h2-3,6-8,11,18H,4-5,9-10,12-17H2,1H3
• InChIKey: ZDHYOWYIVMHTDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.7385113
• LogD (pH = 7.4): 0.25871044
• Log P: 2.0301793
• Molar Refractivity: 118.2373 cm^3
• Polarizability: 46.038223 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.22
• LOG S: -2.94
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 5