4-(4-chlorophenyl)-1-{4-[(pyrimidin-2-yl)amino]piperidin-1-yl}butan-1-one

• ChemBase ID: 365412
• Molecular Formular: C19H23ClN4O
• Molecular Mass: 358.86512
• Monoisotopic Mass: 358.15603906
• SMILES: N1(C(=O)CCCc2ccc(Cl)cc2)CCC(Nc2ncccn2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Nc1ncccn1)CCCc1ccc(cc1)Cl
• InChI: InChI=1S/C19H23ClN4O/c20-16-7-5-15(6-8-16)3-1-4-18(25)24-13-9-17(10-14-24)23-19-21-11-2-12-22-19/h2,5-8,11-12,17H,1,3-4,9-10,13-14H2,(H,21,22,23)
• InChIKey: DNAKQTJNPSUHSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorophenyl)-1-{4-[(pyrimidin-2-yl)amino]piperidin-1-yl}butan-1-one
• IUPAC Traditional name: 4-(4-chlorophenyl)-1-[4-(pyrimidin-2-ylamino)piperidin-1-yl]butan-1-one
• Synonyms: N-{1-[4-(4-chlorophenyl)butanoyl]-4-piperidinyl}-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.167882
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7792788
• LogD (pH = 7.4): 2.782481
• Log P: 2.782522
• Molar Refractivity: 101.3131 cm^3
• Polarizability: 38.193108 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: 3
• H Donor: 1
• Log P: 3.44
• LOG S: -4.75
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 6