N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]cyclohex-1-ene-1-carboxamide

• ChemBase ID: 449798
• Molecular Formular: C21H28N2O
• Molecular Mass: 324.45982
• Monoisotopic Mass: 324.22016353
• SMILES: N1(C2Cc3c(C2)cccc3)CC(NC(=O)C2=CCCCC2)CCC1
• Canonical SMILES: O=C(C1=CCCCC1)NC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H28N2O/c24-21(16-7-2-1-3-8-16)22-19-11-6-12-23(15-19)20-13-17-9-4-5-10-18(17)14-20/h4-5,7,9-10,19-20H,1-3,6,8,11-15H2,(H,22,24)
• InChIKey: IMSBTPYGXKNHSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]cyclohex-1-ene-1-carboxamide
• IUPAC Traditional name: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]cyclohex-1-ene-1-carboxamide
• Synonyms: N-[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]-1-cyclohexene-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.946613
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.70549774
• LogD (pH = 7.4): 2.4004397
• Log P: 3.7542765
• Molar Refractivity: 99.0184 cm^3
• Polarizability: 38.121845 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.76
• LOG S: -4.93
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 3