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

• ChemBase ID: 357836
• Molecular Formular: C22H28ClN3O
• Molecular Mass: 385.93022
• Monoisotopic Mass: 385.19209021
• SMILES: N1(C(=O)CCc2c(Cl)cccc2)CC(N(Cc2ccncc2)CC)CCC1
• Canonical SMILES: CCN(C1CCCN(C1)C(=O)CCc1ccccc1Cl)Cc1ccncc1
• InChI: InChI=1S/C22H28ClN3O/c1-2-25(16-18-11-13-24-14-12-18)20-7-5-15-26(17-20)22(27)10-9-19-6-3-4-8-21(19)23/h3-4,6,8,11-14,20H,2,5,7,9-10,15-17H2,1H3
• InChIKey: CHXYJONXRLIRLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7600998
• LogD (pH = 7.4): 2.5097373
• Log P: 3.6478348
• Molar Refractivity: 110.8216 cm^3
• Polarizability: 43.14734 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.76
• LOG S: -3.31
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 6