1-{3-[ethyl(pyridin-4-ylmethyl)amino]piperidin-1-yl}-2-methyl-2-phenylpropan-1-one

• ChemBase ID: 783105
• Molecular Formular: C23H31N3O
• Molecular Mass: 365.51174
• Monoisotopic Mass: 365.24671263
• SMILES: C(=O)(N1CC(N(Cc2ccncc2)CC)CCC1)C(c1ccccc1)(C)C
• Canonical SMILES: CCN(C1CCCN(C1)C(=O)C(c1ccccc1)(C)C)Cc1ccncc1
• InChI: InChI=1S/C23H31N3O/c1-4-25(17-19-12-14-24-15-13-19)21-11-8-16-26(18-21)22(27)23(2,3)20-9-6-5-7-10-20/h5-7,9-10,12-15,21H,4,8,11,16-18H2,1-3H3
• InChIKey: AGFDABFFRKWZKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[ethyl(pyridin-4-ylmethyl)amino]piperidin-1-yl}-2-methyl-2-phenylpropan-1-one
• IUPAC Traditional name: 1-{3-[ethyl(pyridin-4-ylmethyl)amino]piperidin-1-yl}-2-methyl-2-phenylpropan-1-one
• Synonyms: N-ethyl-1-(2-methyl-2-phenylpropanoyl)-N-(4-pyridinylmethyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8105039
• LogD (pH = 7.4): 2.5601451
• Log P: 3.698222
• Molar Refractivity: 110.4913 cm^3
• Polarizability: 43.15137 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.36
• LOG S: -3.43
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 6