N-[4-({[1-(pyrimidin-2-yl)piperidin-3-yl]amino}methyl)phenyl]acetamide

• ChemBase ID: 714320
• Molecular Formular: C18H23N5O
• Molecular Mass: 325.40812
• Monoisotopic Mass: 325.19026038
• SMILES: N1(c2ncccn2)CC(NCc2ccc(NC(=O)C)cc2)CCC1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CNC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C18H23N5O/c1-14(24)22-16-7-5-15(6-8-16)12-21-17-4-2-11-23(13-17)18-19-9-3-10-20-18/h3,5-10,17,21H,2,4,11-13H2,1H3,(H,22,24)
• InChIKey: WYSLDDFNTIJAJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-({[1-(pyrimidin-2-yl)piperidin-3-yl]amino}methyl)phenyl]acetamide
• IUPAC Traditional name: N-[4-({[1-(pyrimidin-2-yl)piperidin-3-yl]amino}methyl)phenyl]acetamide
• Synonyms: N-[4-({[1-(2-pyrimidinyl)-3-piperidinyl]amino}methyl)phenyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.355126
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2328078
• LogD (pH = 7.4): 0.028086627
• Log P: 1.89991
• Molar Refractivity: 96.5081 cm^3
• Polarizability: 35.994434 Å^3
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.64
• LOG S: -3.9
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 5