3-[1-(cyclohexylmethyl)piperidin-4-yl]-N-(oxolan-2-ylmethyl)propanamide

• ChemBase ID: 695309
• Molecular Formular: C20H36N2O2
• Molecular Mass: 336.51204
• Monoisotopic Mass: 336.2776784
• SMILES: N1(CC2CCCCC2)CCC(CCC(=O)NCC2OCCC2)CC1
• Canonical SMILES: O=C(NCC1CCCO1)CCC1CCN(CC1)CC1CCCCC1
• InChI: InChI=1S/C20H36N2O2/c23-20(21-15-19-7-4-14-24-19)9-8-17-10-12-22(13-11-17)16-18-5-2-1-3-6-18/h17-19H,1-16H2,(H,21,23)
• InChIKey: VHYKAEDZTZYMNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(cyclohexylmethyl)piperidin-4-yl]-N-(oxolan-2-ylmethyl)propanamide
• IUPAC Traditional name: 3-[1-(cyclohexylmethyl)piperidin-4-yl]-N-(oxolan-2-ylmethyl)propanamide
• Synonyms: 3-[1-(cyclohexylmethyl)-4-piperidinyl]-N-(tetrahydro-2-furanylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.82079
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.64275235
• LogD (pH = 7.4): -0.13239512
• Log P: 2.846056
• Molar Refractivity: 98.2647 cm^3
• Polarizability: 38.80571 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.46
• LOG S: -3.57
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 7