N-[3-(3-ethylphenoxy)propyl]-N-methyl-1-(pyrimidin-2-yl)piperidine-4-carboxamide

• ChemBase ID: 401560
• Molecular Formular: C22H30N4O2
• Molecular Mass: 382.4992
• Monoisotopic Mass: 382.23687622
• SMILES: c1(N2CCC(C(=O)N(CCCOc3cc(ccc3)CC)C)CC2)ncccn1
• Canonical SMILES: CCc1cccc(c1)OCCCN(C(=O)C1CCN(CC1)c1ncccn1)C
• InChI: InChI=1S/C22H30N4O2/c1-3-18-7-4-8-20(17-18)28-16-6-13-25(2)21(27)19-9-14-26(15-10-19)22-23-11-5-12-24-22/h4-5,7-8,11-12,17,19H,3,6,9-10,13-16H2,1-2H3
• InChIKey: OMSXGNJUBDRSRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(3-ethylphenoxy)propyl]-N-methyl-1-(pyrimidin-2-yl)piperidine-4-carboxamide
• IUPAC Traditional name: N-[3-(3-ethylphenoxy)propyl]-N-methyl-1-(pyrimidin-2-yl)piperidine-4-carboxamide
• Synonyms: N-[3-(3-ethylphenoxy)propyl]-N-methyl-1-pyrimidin-2-ylpiperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.2098339
• LogD (pH = 7.4): 3.2120564
• Log P: 3.212085
• Molar Refractivity: 112.1542 cm^3
• Polarizability: 42.449936 Å^3
• Polar Surface Area: 58.56 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: 3.35
• LOG S: -4.85
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 8