methyl 4-{[3-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl}benzoate

• ChemBase ID: 408893
• Molecular Formular: C24H27N3O2
• Molecular Mass: 389.49008
• Monoisotopic Mass: 389.21032712
• SMILES: c1(c(C2CN(Cc3ccc(C(=O)OC)cc3)CCC2)[nH]nc1)Cc1ccccc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCCC(C1)c1[nH]ncc1Cc1ccccc1
• InChI: InChI=1S/C24H27N3O2/c1-29-24(28)20-11-9-19(10-12-20)16-27-13-5-8-21(17-27)23-22(15-25-26-23)14-18-6-3-2-4-7-18/h2-4,6-7,9-12,15,21H,5,8,13-14,16-17H2,1H3,(H,25,26)
• InChIKey: KKBFCPBYPNDSRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{[3-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl}benzoate
• IUPAC Traditional name: methyl 4-{[3-(4-benzyl-2H-pyrazol-3-yl)piperidin-1-yl]methyl}benzoate
• Synonyms: methyl 4-{[3-(4-benzyl-1H-pyrazol-5-yl)-1-piperidinyl]methyl}benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.995938
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3273028
• LogD (pH = 7.4): 2.9689271
• Log P: 4.4688907
• Molar Refractivity: 116.6919 cm^3
• Polarizability: 44.278675 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.35
• LOG S: -5.14
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 6