2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{1-[(3-hydroxyphenyl)methyl]piperidin-4-yl}propanamide

• ChemBase ID: 438495
• Molecular Formular: C20H28N4O2
• Molecular Mass: 356.46192
• Monoisotopic Mass: 356.22122616
• SMILES: n1(nc(cc1C)C)C(C(=O)NC1CCN(Cc2cc(O)ccc2)CC1)C
• Canonical SMILES: O=C(C(n1nc(cc1C)C)C)NC1CCN(CC1)Cc1cccc(c1)O
• InChI: InChI=1S/C20H28N4O2/c1-14-11-15(2)24(22-14)16(3)20(26)21-18-7-9-23(10-8-18)13-17-5-4-6-19(25)12-17/h4-6,11-12,16,18,25H,7-10,13H2,1-3H3,(H,21,26)
• InChIKey: HXQNHWRZGRLTRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{1-[(3-hydroxyphenyl)methyl]piperidin-4-yl}propanamide
• IUPAC Traditional name: 2-(3,5-dimethylpyrazol-1-yl)-N-{1-[(3-hydroxyphenyl)methyl]piperidin-4-yl}propanamide
• Synonyms: 2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[1-(3-hydroxybenzyl)piperidin-4-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.4375725
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.7856435
• LogD (pH = 7.4): 0.97031915
• Log P: 1.461404
• Molar Refractivity: 114.0446 cm^3
• Polarizability: 39.434433 Å^3
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.6
• LOG S: -2.59
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 5