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

• ChemBase ID: 653991
• Molecular Formular: C20H29ClN2O3
• Molecular Mass: 380.90886
• Monoisotopic Mass: 380.18667048
• SMILES: N1(CC(CCC(=O)Nc2cc(ccc2OC)Cl)CCC1)C1CCOCC1
• Canonical SMILES: COc1ccc(cc1NC(=O)CCC1CCCN(C1)C1CCOCC1)Cl
• InChI: InChI=1S/C20H29ClN2O3/c1-25-19-6-5-16(21)13-18(19)22-20(24)7-4-15-3-2-10-23(14-15)17-8-11-26-12-9-17/h5-6,13,15,17H,2-4,7-12,14H2,1H3,(H,22,24)
• InChIKey: JHSUUCKMWQKFNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-chloro-2-methoxyphenyl)-3-[1-(oxan-4-yl)piperidin-3-yl]propanamide
• IUPAC Traditional name: N-(5-chloro-2-methoxyphenyl)-3-[1-(oxan-4-yl)piperidin-3-yl]propanamide
• Synonyms: N-(5-chloro-2-methoxyphenyl)-3-[1-(tetrahydro-2H-pyran-4-yl)-3-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.304173
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.63337165
• LogD (pH = 7.4): 0.3571302
• Log P: 2.8162653
• Molar Refractivity: 105.4899 cm^3
• Polarizability: 40.61666 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.13
• LOG S: -4.03
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 5