1-[(ethylcarbamoyl)methyl]-N-[3-(3-methoxyphenyl)phenyl]piperidine-2-carboxamide

• ChemBase ID: 547477
• Molecular Formular: C23H29N3O3
• Molecular Mass: 395.49466
• Monoisotopic Mass: 395.2208918
• SMILES: N1(C(C(=O)Nc2cc(c3cc(OC)ccc3)ccc2)CCCC1)CC(=O)NCC
• Canonical SMILES: CCNC(=O)CN1CCCCC1C(=O)Nc1cccc(c1)c1cccc(c1)OC
• InChI: InChI=1S/C23H29N3O3/c1-3-24-22(27)16-26-13-5-4-12-21(26)23(28)25-19-10-6-8-17(14-19)18-9-7-11-20(15-18)29-2/h6-11,14-15,21H,3-5,12-13,16H2,1-2H3,(H,24,27)(H,25,28)
• InChIKey: QJMQIHNMJRMENW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(ethylcarbamoyl)methyl]-N-[3-(3-methoxyphenyl)phenyl]piperidine-2-carboxamide
• IUPAC Traditional name: 1-[(ethylcarbamoyl)methyl]-N-[3-(3-methoxyphenyl)phenyl]piperidine-2-carboxamide
• Synonyms: 1-[2-(ethylamino)-2-oxoethyl]-N-(3'-methoxybiphenyl-3-yl)piperidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.230496
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2152977
• LogD (pH = 7.4): 2.8849924
• Log P: 2.905856
• Molar Refractivity: 115.3888 cm^3
• Polarizability: 45.41968 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.86
• LOG S: -4.53
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 7