N-[1-(cyclohexylmethyl)piperidin-3-yl]-3-(furan-2-yl)propanamide

• ChemBase ID: 512599
• Molecular Formular: C19H30N2O2
• Molecular Mass: 318.4537
• Monoisotopic Mass: 318.23072821
• SMILES: N1(CC(NC(=O)CCc2occc2)CCC1)CC1CCCCC1
• Canonical SMILES: O=C(NC1CCCN(C1)CC1CCCCC1)CCc1ccco1
• InChI: InChI=1S/C19H30N2O2/c22-19(11-10-18-9-5-13-23-18)20-17-8-4-12-21(15-17)14-16-6-2-1-3-7-16/h5,9,13,16-17H,1-4,6-8,10-12,14-15H2,(H,20,22)
• InChIKey: NVSOUPRWCZRXHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(cyclohexylmethyl)piperidin-3-yl]-3-(furan-2-yl)propanamide
• IUPAC Traditional name: N-[1-(cyclohexylmethyl)piperidin-3-yl]-3-(furan-2-yl)propanamide
• Synonyms: N-[1-(cyclohexylmethyl)-3-piperidinyl]-3-(2-furyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.557748
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.35781184
• LogD (pH = 7.4): 1.055836
• Log P: 2.9751277
• Molar Refractivity: 92.2057 cm^3
• Polarizability: 36.090626 Å^3
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.9
• LOG S: -3.42
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 6