N3-[2-(3-methoxyphenyl)ethyl]-N1,N1-dimethylpiperidine-1,3-dicarboxamide

• ChemBase ID: 436439
• Molecular Formular: C18H27N3O3
• Molecular Mass: 333.42528
• Monoisotopic Mass: 333.20524174
• SMILES: C(=O)(N1CC(C(=O)NCCc2cc(OC)ccc2)CCC1)N(C)C
• Canonical SMILES: COc1cccc(c1)CCNC(=O)C1CCCN(C1)C(=O)N(C)C
• InChI: InChI=1S/C18H27N3O3/c1-20(2)18(23)21-11-5-7-15(13-21)17(22)19-10-9-14-6-4-8-16(12-14)24-3/h4,6,8,12,15H,5,7,9-11,13H2,1-3H3,(H,19,22)
• InChIKey: LXLAGCLQGGQSJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-[2-(3-methoxyphenyl)ethyl]-N1,N1-dimethylpiperidine-1,3-dicarboxamide
• IUPAC Traditional name: N3-[2-(3-methoxyphenyl)ethyl]-N1,N1-dimethylpiperidine-1,3-dicarboxamide
• Synonyms: N~3~-[2-(3-methoxyphenyl)ethyl]-N~1~,N~1~-dimethyl-1,3-piperidinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.706286
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0320848
• LogD (pH = 7.4): 1.0320851
• Log P: 1.0320851
• Molar Refractivity: 93.507 cm^3
• Polarizability: 35.935284 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.55
• LOG S: -2.96
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 5