N-(5-chloro-2-methoxyphenyl)-3-[1-(1H-imidazole-4-carbonyl)piperidin-3-yl]propanamide

• ChemBase ID: 686852
• Molecular Formular: C19H23ClN4O3
• Molecular Mass: 390.86392
• Monoisotopic Mass: 390.1458683
• SMILES: c1(C(=O)N2CC(CCC(=O)Nc3cc(ccc3OC)Cl)CCC2)nc[nH]c1
• Canonical SMILES: COc1ccc(cc1NC(=O)CCC1CCCN(C1)C(=O)c1c[nH]cn1)Cl
• InChI: InChI=1S/C19H23ClN4O3/c1-27-17-6-5-14(20)9-15(17)23-18(25)7-4-13-3-2-8-24(11-13)19(26)16-10-21-12-22-16/h5-6,9-10,12-13H,2-4,7-8,11H2,1H3,(H,21,22)(H,23,25)
• InChIKey: DYEHBTXMQZCZPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-chloro-2-methoxyphenyl)-3-[1-(1H-imidazole-4-carbonyl)piperidin-3-yl]propanamide
• IUPAC Traditional name: N-(5-chloro-2-methoxyphenyl)-3-[1-(1H-imidazole-4-carbonyl)piperidin-3-yl]propanamide
• Synonyms: N-(5-chloro-2-methoxyphenyl)-3-[1-(1H-imidazol-4-ylcarbonyl)-3-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.866431
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1967468
• LogD (pH = 7.4): 2.2032986
• Log P: 2.2035284
• Molar Refractivity: 104.5389 cm^3
• Polarizability: 39.22351 Å^3
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.44
• LOG S: -5.28
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 5