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

• ChemBase ID: 643261
• Molecular Formular: C21H31FN2O3
• Molecular Mass: 378.4808432
• Monoisotopic Mass: 378.23187108
• SMILES: C(=O)(N(CC1CN(CCc2c(F)cccc2)CCC1)C)CCCC(=O)OC
• Canonical SMILES: COC(=O)CCCC(=O)N(CC1CCCN(C1)CCc1ccccc1F)C
• InChI: InChI=1S/C21H31FN2O3/c1-23(20(25)10-5-11-21(26)27-2)15-17-7-6-13-24(16-17)14-12-18-8-3-4-9-19(18)22/h3-4,8-9,17H,5-7,10-16H2,1-2H3
• InChIKey: NWHPPDLWPNBJOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.47186694
• LogD (pH = 7.4): 1.2476357
• Log P: 2.517189
• Molar Refractivity: 104.277 cm^3
• Polarizability: 40.31617 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.89
• LOG S: -3.46
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 9