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

• ChemBase ID: 325489
• Molecular Formular: C20H29FN2O3
• Molecular Mass: 364.4542632
• Monoisotopic Mass: 364.21622102
• SMILES: C(=O)(N(CC1CCN(CCc2cc(F)ccc2)CC1)C)CCC(=O)OC
• Canonical SMILES: COC(=O)CCC(=O)N(CC1CCN(CC1)CCc1cccc(c1)F)C
• InChI: InChI=1S/C20H29FN2O3/c1-22(19(24)6-7-20(25)26-2)15-17-9-12-23(13-10-17)11-8-16-4-3-5-18(21)14-16/h3-5,14,17H,6-13,15H2,1-2H3
• InChIKey: SAWPVPHXMSRFSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.898118
• LogD (pH = 7.4): 0.84023184
• Log P: 2.0310638
• Molar Refractivity: 99.7748 cm^3
• Polarizability: 38.478554 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.64
• LOG S: -3.12
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 8