N-[(3-methoxyphenyl)methyl]-3-[1-(5-methyl-1H-pyrazole-3-carbonyl)piperidin-3-yl]propanamide

• ChemBase ID: 410009
• Molecular Formular: C21H28N4O3
• Molecular Mass: 384.47202
• Monoisotopic Mass: 384.21614078
• SMILES: c1(n[nH]c(c1)C)C(=O)N1CC(CCC(=O)NCc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CNC(=O)CCC1CCCN(C1)C(=O)c1n[nH]c(c1)C
• InChI: InChI=1S/C21H28N4O3/c1-15-11-19(24-23-15)21(27)25-10-4-6-16(14-25)8-9-20(26)22-13-17-5-3-7-18(12-17)28-2/h3,5,7,11-12,16H,4,6,8-10,13-14H2,1-2H3,(H,22,26)(H,23,24)
• InChIKey: XUZIWIXQMPDPJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-methoxyphenyl)methyl]-3-[1-(5-methyl-1H-pyrazole-3-carbonyl)piperidin-3-yl]propanamide
• IUPAC Traditional name: N-[(3-methoxyphenyl)methyl]-3-[1-(5-methyl-1H-pyrazole-3-carbonyl)piperidin-3-yl]propanamide
• Synonyms: N-(3-methoxybenzyl)-3-{1-[(5-methyl-1H-pyrazol-3-yl)carbonyl]-3-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.904191
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9285966
• LogD (pH = 7.4): 1.928471
• Log P: 1.9286038
• Molar Refractivity: 108.6706 cm^3
• Polarizability: 40.91979 Å^3
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.5
• LOG S: -5.19
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 6