N-(5-chloro-2-methoxyphenyl)-3-{1-[3-(dimethylamino)benzoyl]piperidin-3-yl}propanamide

• ChemBase ID: 432019
• Molecular Formular: C24H30ClN3O3
• Molecular Mass: 443.9663
• Monoisotopic Mass: 443.19756952
• SMILES: N1(C(=O)c2cc(N(C)C)ccc2)CC(CCC(=O)Nc2cc(ccc2OC)Cl)CCC1
• Canonical SMILES: COc1ccc(cc1NC(=O)CCC1CCCN(C1)C(=O)c1cccc(c1)N(C)C)Cl
• InChI: InChI=1S/C24H30ClN3O3/c1-27(2)20-8-4-7-18(14-20)24(30)28-13-5-6-17(16-28)9-12-23(29)26-21-15-19(25)10-11-22(21)31-3/h4,7-8,10-11,14-15,17H,5-6,9,12-13,16H2,1-3H3,(H,26,29)
• InChIKey: HZURNUXRQXAIIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-chloro-2-methoxyphenyl)-3-{1-[3-(dimethylamino)benzoyl]piperidin-3-yl}propanamide
• IUPAC Traditional name: N-(5-chloro-2-methoxyphenyl)-3-{1-[3-(dimethylamino)benzoyl]piperidin-3-yl}propanamide
• Synonyms: N-(5-chloro-2-methoxyphenyl)-3-{1-[3-(dimethylamino)benzoyl]-3-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.302462
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.036891
• LogD (pH = 7.4): 4.044094
• Log P: 4.044192
• Molar Refractivity: 126.3847 cm^3
• Polarizability: 47.166603 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.66
• LOG S: -6.66
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 5