4-(4-chlorophenyl)-N-[1-(pyrimidin-2-yl)piperidin-3-yl]butanamide

• ChemBase ID: 541193
• Molecular Formular: C19H23ClN4O
• Molecular Mass: 358.86512
• Monoisotopic Mass: 358.15603906
• SMILES: N1(c2ncccn2)CC(NC(=O)CCCc2ccc(Cl)cc2)CCC1
• Canonical SMILES: O=C(NC1CCCN(C1)c1ncccn1)CCCc1ccc(cc1)Cl
• InChI: InChI=1S/C19H23ClN4O/c20-16-9-7-15(8-10-16)4-1-6-18(25)23-17-5-2-13-24(14-17)19-21-11-3-12-22-19/h3,7-12,17H,1-2,4-6,13-14H2,(H,23,25)
• InChIKey: BSWYPZSPRLGHOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorophenyl)-N-[1-(pyrimidin-2-yl)piperidin-3-yl]butanamide
• IUPAC Traditional name: 4-(4-chlorophenyl)-N-[1-(pyrimidin-2-yl)piperidin-3-yl]butanamide
• Synonyms: 4-(4-chlorophenyl)-N-[1-(2-pyrimidinyl)-3-piperidinyl]butanamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 1
• Log P: 3.56
• LOG S: -4.86
• Polar Surface Area: 58.12 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 14.686159
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6493433
• LogD (pH = 7.4): 3.651487
• Log P: 3.6515145
• Molar Refractivity: 100.4304 cm^3
• Polarizability: 38.192715 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 6