3-{3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl}-N-(propan-2-yl)propanamide

• ChemBase ID: 711989
• Molecular Formular: C20H32N2O2
• Molecular Mass: 332.48028
• Monoisotopic Mass: 332.24637827
• SMILES: C(=O)(CCN1CC(CCc2cc(OC)ccc2)CCC1)NC(C)C
• Canonical SMILES: COc1cccc(c1)CCC1CCCN(C1)CCC(=O)NC(C)C
• InChI: InChI=1S/C20H32N2O2/c1-16(2)21-20(23)11-13-22-12-5-7-18(15-22)10-9-17-6-4-8-19(14-17)24-3/h4,6,8,14,16,18H,5,7,9-13,15H2,1-3H3,(H,21,23)
• InChIKey: SGUPFTSUGOYIIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl}-N-(propan-2-yl)propanamide
• IUPAC Traditional name: N-isopropyl-3-{3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl}propanamide
• Synonyms: N-isopropyl-3-{3-[2-(3-methoxyphenyl)ethyl]-1-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.050762
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.24820928
• LogD (pH = 7.4): 0.8893119
• Log P: 3.175891
• Molar Refractivity: 99.0322 cm^3
• Polarizability: 38.722366 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: 3.63
• LOG S: -4.72
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 8