methyl 4-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]piperidine-1-carboxylate

• ChemBase ID: 854679
• Molecular Formular: C22H32N2O3
• Molecular Mass: 372.50108
• Monoisotopic Mass: 372.24129289
• SMILES: N1(C(=O)OC)CCC(CCC(=O)N2CCC(Cc3ccccc3)CC2)CC1
• Canonical SMILES: COC(=O)N1CCC(CC1)CCC(=O)N1CCC(CC1)Cc1ccccc1
• InChI: InChI=1S/C22H32N2O3/c1-27-22(26)24-15-9-18(10-16-24)7-8-21(25)23-13-11-20(12-14-23)17-19-5-3-2-4-6-19/h2-6,18,20H,7-17H2,1H3
• InChIKey: FUEUNWHINGZPTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]piperidine-1-carboxylate
• IUPAC Traditional name: methyl 4-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]piperidine-1-carboxylate
• Synonyms: methyl 4-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]piperidine-1-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0988026
• LogD (pH = 7.4): 3.098803
• Log P: 3.098803
• Molar Refractivity: 106.4431 cm^3
• Polarizability: 41.36846 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.29
• LOG S: -4.73
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 6