methyl 4-[ethyl({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)carbamoyl]butanoate

• ChemBase ID: 424305
• Molecular Formular: C22H33FN2O3
• Molecular Mass: 392.5074232
• Monoisotopic Mass: 392.24752115
• SMILES: C(=O)(N(CC1CN(CCc2cc(F)ccc2)CCC1)CC)CCCC(=O)OC
• Canonical SMILES: CCN(C(=O)CCCC(=O)OC)CC1CCCN(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C22H33FN2O3/c1-3-25(21(26)10-5-11-22(27)28-2)17-19-8-6-13-24(16-19)14-12-18-7-4-9-20(23)15-18/h4,7,9,15,19H,3,5-6,8,10-14,16-17H2,1-2H3
• InChIKey: MMFIZSAONRBEEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[ethyl({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)carbamoyl]butanoate
• IUPAC Traditional name: methyl 4-[ethyl({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)carbamoyl]butanoate
• Synonyms: methyl 5-[ethyl({1-[2-(3-fluorophenyl)ethyl]-3-piperidinyl}methyl)amino]-5-oxopentanoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.1003932
• LogD (pH = 7.4): 1.6242132
• Log P: 2.873997
• Molar Refractivity: 109.0256 cm^3
• Polarizability: 42.15192 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.42
• LOG S: -3.75
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 9