methyl 1-[6-oxo-1-(3-phenylpropyl)piperidine-3-carbonyl]piperidine-4-carboxylate

• ChemBase ID: 348100
• Molecular Formular: C22H30N2O4
• Molecular Mass: 386.4846
• Monoisotopic Mass: 386.22055745
• SMILES: C(=O)(C1CN(C(=O)CC1)CCCc1ccccc1)N1CCC(C(=O)OC)CC1
• Canonical SMILES: COC(=O)C1CCN(CC1)C(=O)C1CCC(=O)N(C1)CCCc1ccccc1
• InChI: InChI=1S/C22H30N2O4/c1-28-22(27)18-11-14-23(15-12-18)21(26)19-9-10-20(25)24(16-19)13-5-8-17-6-3-2-4-7-17/h2-4,6-7,18-19H,5,8-16H2,1H3
• InChIKey: GXQAFJRWQHFTLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-[6-oxo-1-(3-phenylpropyl)piperidine-3-carbonyl]piperidine-4-carboxylate
• IUPAC Traditional name: methyl 1-[6-oxo-1-(3-phenylpropyl)piperidine-3-carbonyl]piperidine-4-carboxylate
• Synonyms: methyl 1-{[6-oxo-1-(3-phenylpropyl)-3-piperidinyl]carbonyl}-4-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7844039
• LogD (pH = 7.4): 1.7844046
• Log P: 1.7844046
• Molar Refractivity: 106.5767 cm^3
• Polarizability: 41.528957 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.39
• LOG S: -3.17
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 6