1-(4-{3-[({[4-(propan-2-yl)phenyl]methyl}amino)methyl]pyridin-2-yl}piperazin-1-yl)ethan-1-one

• ChemBase ID: 490168
• Molecular Formular: C22H30N4O
• Molecular Mass: 366.4998
• Monoisotopic Mass: 366.2419616
• SMILES: c1(N2CCN(C(=O)C)CC2)c(CNCc2ccc(cc2)C(C)C)cccn1
• Canonical SMILES: CC(=O)N1CCN(CC1)c1ncccc1CNCc1ccc(cc1)C(C)C
• InChI: InChI=1S/C22H30N4O/c1-17(2)20-8-6-19(7-9-20)15-23-16-21-5-4-10-24-22(21)26-13-11-25(12-14-26)18(3)27/h4-10,17,23H,11-16H2,1-3H3
• InChIKey: JWKUXALPRQGREN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{3-[({[4-(propan-2-yl)phenyl]methyl}amino)methyl]pyridin-2-yl}piperazin-1-yl)ethan-1-one
• IUPAC Traditional name: 1-{4-[3-({[(4-isopropylphenyl)methyl]amino}methyl)pyridin-2-yl]piperazin-1-yl}ethanone
• Synonyms: 1-[2-(4-acetyl-1-piperazinyl)-3-pyridinyl]-N-(4-isopropylbenzyl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.24513575
• LogD (pH = 7.4): 1.9683533
• Log P: 3.0599198
• Molar Refractivity: 111.0159 cm^3
• Polarizability: 42.352962 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.13
• LOG S: -3.57
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 5