3-(1-methylcyclopropyl)-1-[3-(phenylamino)piperidin-1-yl]propan-1-one

• ChemBase ID: 398311
• Molecular Formular: C18H26N2O
• Molecular Mass: 286.41184
• Monoisotopic Mass: 286.20451346
• SMILES: N1(C(=O)CCC2(CC2)C)CC(Nc2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccccc1)CCC1(C)CC1
• InChI: InChI=1S/C18H26N2O/c1-18(11-12-18)10-9-17(21)20-13-5-8-16(14-20)19-15-6-3-2-4-7-15/h2-4,6-7,16,19H,5,8-14H2,1H3
• InChIKey: IMWYVMIHNISRFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-methylcyclopropyl)-1-[3-(phenylamino)piperidin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(1-methylcyclopropyl)-1-[3-(phenylamino)piperidin-1-yl]propan-1-one
• Synonyms: 1-[3-(1-methylcyclopropyl)propanoyl]-N-phenyl-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.834823
• LogD (pH = 7.4): 2.8696778
• Log P: 2.8701408
• Molar Refractivity: 86.8037 cm^3
• Polarizability: 33.32649 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 1
• Log P: 3.38
• LOG S: -4.24
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5