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

• ChemBase ID: 478486
• Molecular Formular: C24H29FN2O3
• Molecular Mass: 412.4970632
• Monoisotopic Mass: 412.21622102
• SMILES: C(=O)(c1c(C(=O)OC)cccc1)N(CC1CN(CCc2ccc(F)cc2)CCC1)C
• Canonical SMILES: COC(=O)c1ccccc1C(=O)N(CC1CCCN(C1)CCc1ccc(cc1)F)C
• InChI: InChI=1S/C24H29FN2O3/c1-26(23(28)21-7-3-4-8-22(21)24(29)30-2)16-19-6-5-14-27(17-19)15-13-18-9-11-20(25)12-10-18/h3-4,7-12,19H,5-6,13-17H2,1-2H3
• InChIKey: GAZUVUQKVUUQRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.78210443
• LogD (pH = 7.4): 2.3961668
• Log P: 3.959515
• Molar Refractivity: 116.7094 cm^3
• Polarizability: 44.12839 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.46
• LOG S: -4.46
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 7