N-(5-chloro-2-methoxyphenyl)-3-[1-(2-phenylethyl)piperidin-3-yl]propanamide

• ChemBase ID: 363640
• Molecular Formular: C23H29ClN2O2
• Molecular Mass: 400.94156
• Monoisotopic Mass: 400.19175586
• SMILES: c1(NC(=O)CCC2CN(CCc3ccccc3)CCC2)cc(ccc1OC)Cl
• Canonical SMILES: COc1ccc(cc1NC(=O)CCC1CCCN(C1)CCc1ccccc1)Cl
• InChI: InChI=1S/C23H29ClN2O2/c1-28-22-11-10-20(24)16-21(22)25-23(27)12-9-19-8-5-14-26(17-19)15-13-18-6-3-2-4-7-18/h2-4,6-7,10-11,16,19H,5,8-9,12-15,17H2,1H3,(H,25,27)
• InChIKey: OKIWDFYJCWQTCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.303022
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5088987
• LogD (pH = 7.4): 2.8644302
• Log P: 4.8682137
• Molar Refractivity: 116.382 cm^3
• Polarizability: 44.632618 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.69
• LOG S: -5.5
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 7