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

• ChemBase ID: 730616
• Molecular Formular: C20H31N3O2
• Molecular Mass: 345.47904
• Monoisotopic Mass: 345.24162725
• SMILES: C(=O)(N(CC1CN(C2CCCCC2)CCC1)Cc1cnccc1)OC
• Canonical SMILES: COC(=O)N(Cc1cccnc1)CC1CCCN(C1)C1CCCCC1
• InChI: InChI=1S/C20H31N3O2/c1-25-20(24)23(14-17-7-5-11-21-13-17)16-18-8-6-12-22(15-18)19-9-3-2-4-10-19/h5,7,11,13,18-19H,2-4,6,8-10,12,14-16H2,1H3
• InChIKey: XBONGDYOTLZCNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.6424163
• LogD (pH = 7.4): 0.41716588
• Log P: 2.8713899
• Molar Refractivity: 99.5231 cm^3
• Polarizability: 39.018314 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.55
• LOG S: -2.44
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 6