N-[(4-methoxyphenyl)methyl]-1-(2-methyloxane-2-carbonyl)piperidine-4-carboxamide

• ChemBase ID: 330866
• Molecular Formular: C21H30N2O4
• Molecular Mass: 374.4739
• Monoisotopic Mass: 374.22055745
• SMILES: C(=O)(N1CCC(C(=O)NCc2ccc(cc2)OC)CC1)C1(OCCCC1)C
• Canonical SMILES: COc1ccc(cc1)CNC(=O)C1CCN(CC1)C(=O)C1(C)CCCCO1
• InChI: InChI=1S/C21H30N2O4/c1-21(11-3-4-14-27-21)20(25)23-12-9-17(10-13-23)19(24)22-15-16-5-7-18(26-2)8-6-16/h5-8,17H,3-4,9-15H2,1-2H3,(H,22,24)
• InChIKey: KQNMYLVHDXTGRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-methoxyphenyl)methyl]-1-(2-methyloxane-2-carbonyl)piperidine-4-carboxamide
• IUPAC Traditional name: N-[(4-methoxyphenyl)methyl]-1-(2-methyloxane-2-carbonyl)piperidine-4-carboxamide
• Synonyms: N-(4-methoxybenzyl)-1-[(2-methyltetrahydro-2H-pyran-2-yl)carbonyl]-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.400438
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7946764
• LogD (pH = 7.4): 1.7946765
• Log P: 1.7946765
• Molar Refractivity: 103.4899 cm^3
• Polarizability: 40.28797 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.39
• LOG S: -4.0
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 4