N-(3-chloro-4-methoxyphenyl)-3-[1-(cyclohex-1-ene-1-carbonyl)piperidin-3-yl]propanamide

• ChemBase ID: 688533
• Molecular Formular: C22H29ClN2O3
• Molecular Mass: 404.93026
• Monoisotopic Mass: 404.18667048
• SMILES: N1(C(=O)C2=CCCCC2)CC(CCC(=O)Nc2cc(c(cc2)OC)Cl)CCC1
• Canonical SMILES: COc1ccc(cc1Cl)NC(=O)CCC1CCCN(C1)C(=O)C1=CCCCC1
• InChI: InChI=1S/C22H29ClN2O3/c1-28-20-11-10-18(14-19(20)23)24-21(26)12-9-16-6-5-13-25(15-16)22(27)17-7-3-2-4-8-17/h7,10-11,14,16H,2-6,8-9,12-13,15H2,1H3,(H,24,26)
• InChIKey: JQVDROBTIWKGSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-chloro-4-methoxyphenyl)-3-[1-(cyclohex-1-ene-1-carbonyl)piperidin-3-yl]propanamide
• IUPAC Traditional name: N-(3-chloro-4-methoxyphenyl)-3-[1-(cyclohex-1-ene-1-carbonyl)piperidin-3-yl]propanamide
• Synonyms: N-(3-chloro-4-methoxyphenyl)-3-[1-(1-cyclohexen-1-ylcarbonyl)-3-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.42627
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.045861
• LogD (pH = 7.4): 4.0458636
• Log P: 4.0458636
• Molar Refractivity: 113.3637 cm^3
• Polarizability: 43.072895 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.57
• LOG S: -6.39
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5