N-(3-chloro-4-methoxyphenyl)-3-[1-(5-methyl-1H-pyrazole-3-carbonyl)piperidin-3-yl]propanamide

• ChemBase ID: 824800
• Molecular Formular: C20H25ClN4O3
• Molecular Mass: 404.8905
• Monoisotopic Mass: 404.16151836
• SMILES: c1(n[nH]c(c1)C)C(=O)N1CC(CCC(=O)Nc2cc(c(cc2)OC)Cl)CCC1
• Canonical SMILES: COc1ccc(cc1Cl)NC(=O)CCC1CCCN(C1)C(=O)c1n[nH]c(c1)C
• InChI: InChI=1S/C20H25ClN4O3/c1-13-10-17(24-23-13)20(27)25-9-3-4-14(12-25)5-8-19(26)22-15-6-7-18(28-2)16(21)11-15/h6-7,10-11,14H,3-5,8-9,12H2,1-2H3,(H,22,26)(H,23,24)
• InChIKey: BLHJSWIYPBKBJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-chloro-4-methoxyphenyl)-3-[1-(5-methyl-1H-pyrazole-3-carbonyl)piperidin-3-yl]propanamide
• IUPAC Traditional name: N-(3-chloro-4-methoxyphenyl)-3-[1-(5-methyl-1H-pyrazole-3-carbonyl)piperidin-3-yl]propanamide
• Synonyms: N-(3-chloro-4-methoxyphenyl)-3-{1-[(5-methyl-1H-pyrazol-3-yl)carbonyl]-3-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Polarizability: 40.9988 Å^3
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 10.904083
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8257368
• LogD (pH = 7.4): 2.8256109
• Log P: 2.8257437
• Molar Refractivity: 110.4212 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 2
• Log P: 2.55
• LOG S: -6.28