ethyl 1-(cyclopropylmethyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate

• ChemBase ID: 461733
• Molecular Formular: C20H29NO2
• Molecular Mass: 315.44976
• Monoisotopic Mass: 315.21982917
• SMILES: C1(C(=O)OCC)(Cc2c(C)cccc2)CN(CC2CC2)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)CC1CC1)Cc1ccccc1C
• InChI: InChI=1S/C20H29NO2/c1-3-23-19(22)20(13-18-8-5-4-7-16(18)2)11-6-12-21(15-20)14-17-9-10-17/h4-5,7-8,17H,3,6,9-15H2,1-2H3
• InChIKey: ADKCSFFEARWNQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(cyclopropylmethyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 1-(cyclopropylmethyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
• Synonyms: ethyl 1-(cyclopropylmethyl)-3-(2-methylbenzyl)-3-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9496245
• LogD (pH = 7.4): 2.1834416
• Log P: 4.350275
• Molar Refractivity: 93.9139 cm^3
• Polarizability: 36.876846 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.99
• LOG S: -3.01
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 5