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

• ChemBase ID: 360072
• Molecular Formular: C24H26N4O3
• Molecular Mass: 418.48824
• Monoisotopic Mass: 418.20049071
• SMILES: n1(nccc1)c1cc(NC(=O)C2CN(Cc3ccc(C(=O)OC)cc3)CCC2)ccc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCCC(C1)C(=O)Nc1cccc(c1)n1cccn1
• InChI: InChI=1S/C24H26N4O3/c1-31-24(30)19-10-8-18(9-11-19)16-27-13-3-5-20(17-27)23(29)26-21-6-2-7-22(15-21)28-14-4-12-25-28/h2,4,6-12,14-15,20H,3,5,13,16-17H2,1H3,(H,26,29)
• InChIKey: XJRHAHBVEHAJEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[(3-{[3-(1H-pyrazol-1-yl)phenyl]carbamoyl}piperidin-1-yl)methyl]benzoate
• IUPAC Traditional name: methyl 4-[(3-{[3-(pyrazol-1-yl)phenyl]carbamoyl}piperidin-1-yl)methyl]benzoate
• Synonyms: methyl 4-{[3-({[3-(1H-pyrazol-1-yl)phenyl]amino}carbonyl)-1-piperidinyl]methyl}benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.757223
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.68371046
• LogD (pH = 7.4): 2.4052415
• Log P: 3.667258
• Molar Refractivity: 121.4929 cm^3
• Polarizability: 46.30011 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.21
• LOG S: -5.39
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 6