2-methyl-1-{3-[({[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amino)methyl]piperidin-1-yl}propan-1-one

• ChemBase ID: 706393
• Molecular Formular: C22H30N4O
• Molecular Mass: 366.4998
• Monoisotopic Mass: 366.2419616
• SMILES: N1(C(=O)C(C)C)CC(CNCc2cnc(nc2)c2cc(ccc2)C)CCC1
• Canonical SMILES: Cc1cccc(c1)c1ncc(cn1)CNCC1CCCN(C1)C(=O)C(C)C
• InChI: InChI=1S/C22H30N4O/c1-16(2)22(27)26-9-5-7-18(15-26)11-23-12-19-13-24-21(25-14-19)20-8-4-6-17(3)10-20/h4,6,8,10,13-14,16,18,23H,5,7,9,11-12,15H2,1-3H3
• InChIKey: BKDKBOKCPVCCSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1-{3-[({[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amino)methyl]piperidin-1-yl}propan-1-one
• IUPAC Traditional name: 2-methyl-1-{3-[({[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amino)methyl]piperidin-1-yl}propan-1-one
• Synonyms: 1-(1-isobutyrylpiperidin-3-yl)-N-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.24444379
• LogD (pH = 7.4): 1.6876091
• Log P: 3.4283679
• Molar Refractivity: 120.0655 cm^3
• Polarizability: 42.859055 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.77
• LOG S: -3.38
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 6