ethyl N-[(1-cyclohexylpiperidin-3-yl)methyl]-N-(pyridin-3-ylmethyl)carbamate

• ChemBase ID: 691319
• Molecular Formular: C21H33N3O2
• Molecular Mass: 359.50562
• Monoisotopic Mass: 359.25727731
• SMILES: C(=O)(N(CC1CN(C2CCCCC2)CCC1)Cc1cnccc1)OCC
• Canonical SMILES: CCOC(=O)N(Cc1cccnc1)CC1CCCN(C1)C1CCCCC1
• InChI: InChI=1S/C21H33N3O2/c1-2-26-21(25)24(15-18-8-6-12-22-14-18)17-19-9-7-13-23(16-19)20-10-4-3-5-11-20/h6,8,12,14,19-20H,2-5,7,9-11,13,15-17H2,1H3
• InChIKey: HLPJYWSHHXDKQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl N-[(1-cyclohexylpiperidin-3-yl)methyl]-N-(pyridin-3-ylmethyl)carbamate
• IUPAC Traditional name: ethyl N-[(1-cyclohexylpiperidin-3-yl)methyl]-N-(pyridin-3-ylmethyl)carbamate
• Synonyms: ethyl [(1-cyclohexylpiperidin-3-yl)methyl](pyridin-3-ylmethyl)carbamate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.28560832
• LogD (pH = 7.4): 0.7739738
• Log P: 3.2281978
• Molar Refractivity: 104.2717 cm^3
• Polarizability: 40.860584 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.08
• LOG S: -3.0
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 7