5-(2-chlorophenyl)-4-{1-[4-(piperidin-1-ylmethyl)benzoyl]piperidin-3-yl}pyrimidine

• ChemBase ID: 329435
• Molecular Formular: C28H31ClN4O
• Molecular Mass: 475.02494
• Monoisotopic Mass: 474.21863931
• SMILES: N1(C(=O)c2ccc(CN3CCCCC3)cc2)CC(c2c(c3c(Cl)cccc3)cncn2)CCC1
• Canonical SMILES: O=C(c1ccc(cc1)CN1CCCCC1)N1CCCC(C1)c1ncncc1c1ccccc1Cl
• InChI: InChI=1S/C28H31ClN4O/c29-26-9-3-2-8-24(26)25-17-30-20-31-27(25)23-7-6-16-33(19-23)28(34)22-12-10-21(11-13-22)18-32-14-4-1-5-15-32/h2-3,8-13,17,20,23H,1,4-7,14-16,18-19H2
• InChIKey: LPGINVQDMPBVRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-chlorophenyl)-4-{1-[4-(piperidin-1-ylmethyl)benzoyl]piperidin-3-yl}pyrimidine
• IUPAC Traditional name: 5-(2-chlorophenyl)-4-{1-[4-(piperidin-1-ylmethyl)benzoyl]piperidin-3-yl}pyrimidine
• Synonyms: 5-(2-chlorophenyl)-4-{1-[4-(1-piperidinylmethyl)benzoyl]-3-piperidinyl}pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7756393
• LogD (pH = 7.4): 3.3940723
• Log P: 4.9477406
• Molar Refractivity: 138.4535 cm^3
• Polarizability: 54.12775 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.99
• LOG S: -5.51
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 5