N-(3-methoxyphenyl)-3-[1-(1,2,3,4-tetrahydronaphthalen-2-yl)piperidin-4-yl]propanamide

• ChemBase ID: 548989
• Molecular Formular: C25H32N2O2
• Molecular Mass: 392.53378
• Monoisotopic Mass: 392.24637827
• SMILES: N1(C2Cc3c(CC2)cccc3)CCC(CC1)CCC(=O)Nc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)NC(=O)CCC1CCN(CC1)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C25H32N2O2/c1-29-24-8-4-7-22(18-24)26-25(28)12-9-19-13-15-27(16-14-19)23-11-10-20-5-2-3-6-21(20)17-23/h2-8,18-19,23H,9-17H2,1H3,(H,26,28)
• InChIKey: PVXYHNQKYWVZOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methoxyphenyl)-3-[1-(1,2,3,4-tetrahydronaphthalen-2-yl)piperidin-4-yl]propanamide
• IUPAC Traditional name: N-(3-methoxyphenyl)-3-[1-(1,2,3,4-tetrahydronaphthalen-2-yl)piperidin-4-yl]propanamide
• Synonyms: N-(3-methoxyphenyl)-3-[1-(1,2,3,4-tetrahydro-2-naphthalenyl)-4-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.785248
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2610819
• LogD (pH = 7.4): 2.07843
• Log P: 4.7304397
• Molar Refractivity: 119.235 cm^3
• Polarizability: 45.667652 Å^3
• Polar Surface Area: 41.57 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: 4.72
• LOG S: -5.57
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5