N-[1-(3-phenylpropyl)piperidin-3-yl]cyclohex-1-ene-1-carboxamide

• ChemBase ID: 606400
• Molecular Formular: C21H30N2O
• Molecular Mass: 326.4757
• Monoisotopic Mass: 326.23581359
• SMILES: C(=O)(C1=CCCCC1)NC1CN(CCCc2ccccc2)CCC1
• Canonical SMILES: O=C(C1=CCCCC1)NC1CCCN(C1)CCCc1ccccc1
• InChI: InChI=1S/C21H30N2O/c24-21(19-12-5-2-6-13-19)22-20-14-8-16-23(17-20)15-7-11-18-9-3-1-4-10-18/h1,3-4,9-10,12,20H,2,5-8,11,13-17H2,(H,22,24)
• InChIKey: YOXDMGHZAOCJQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(3-phenylpropyl)piperidin-3-yl]cyclohex-1-ene-1-carboxamide
• IUPAC Traditional name: N-[1-(3-phenylpropyl)piperidin-3-yl]cyclohex-1-ene-1-carboxamide
• Synonyms: N-[1-(3-phenylpropyl)-3-piperidinyl]-1-cyclohexene-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.999127
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1062212
• LogD (pH = 7.4): 2.8243058
• Log P: 4.0991898
• Molar Refractivity: 100.6396 cm^3
• Polarizability: 38.941017 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.35
• LOG S: -4.63
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 6