N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N-methylbutanamide

• ChemBase ID: 452999
• Molecular Formular: C20H32N2O2
• Molecular Mass: 332.48028
• Monoisotopic Mass: 332.24637827
• SMILES: C(=O)(N(CC1CCN(CCc2ccc(cc2)OC)CC1)C)CCC
• Canonical SMILES: CCCC(=O)N(CC1CCN(CC1)CCc1ccc(cc1)OC)C
• InChI: InChI=1S/C20H32N2O2/c1-4-5-20(23)21(2)16-18-11-14-22(15-12-18)13-10-17-6-8-19(24-3)9-7-17/h6-9,18H,4-5,10-16H2,1-3H3
• InChIKey: SBCDZXKWGAUFDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N-methylbutanamide
• IUPAC Traditional name: N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N-methylbutanamide
• Synonyms: N-({1-[2-(4-methoxyphenyl)ethyl]-4-piperidinyl}methyl)-N-methylbutanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.3288515
• LogD (pH = 7.4): 1.2312443
• Log P: 2.9050384
• Molar Refractivity: 99.5871 cm^3
• Polarizability: 38.720898 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.78
• LOG S: -2.63
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5