N-[3-(3-chlorophenyl)phenyl]-1-[(2-propylpyrimidin-5-yl)methyl]piperidine-4-carboxamide

• ChemBase ID: 860680
• Molecular Formular: C26H29ClN4O
• Molecular Mass: 448.98766
• Monoisotopic Mass: 448.20298925
• SMILES: C(=O)(Nc1cc(c2cc(Cl)ccc2)ccc1)C1CCN(Cc2cnc(nc2)CCC)CC1
• Canonical SMILES: CCCc1ncc(cn1)CN1CCC(CC1)C(=O)Nc1cccc(c1)c1cccc(c1)Cl
• InChI: InChI=1S/C26H29ClN4O/c1-2-5-25-28-16-19(17-29-25)18-31-12-10-20(11-13-31)26(32)30-24-9-4-7-22(15-24)21-6-3-8-23(27)14-21/h3-4,6-9,14-17,20H,2,5,10-13,18H2,1H3,(H,30,32)
• InChIKey: SATDPIFZUWIXPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(3-chlorophenyl)phenyl]-1-[(2-propylpyrimidin-5-yl)methyl]piperidine-4-carboxamide
• IUPAC Traditional name: N-[3-(3-chlorophenyl)phenyl]-1-[(2-propylpyrimidin-5-yl)methyl]piperidine-4-carboxamide
• Synonyms: N-(3'-chloro-3-biphenylyl)-1-[(2-propyl-5-pyrimidinyl)methyl]-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.886394
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0973127
• LogD (pH = 7.4): 4.8202896
• Log P: 5.325213
• Molar Refractivity: 131.7175 cm^3
• Polarizability: 51.288486 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.76
• LOG S: -6.61
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5