4,6-dimethyl-2-{4-[4-(piperidin-3-yl)benzoyl]piperazin-1-yl}pyrimidine

• ChemBase ID: 320016
• Molecular Formular: C22H29N5O
• Molecular Mass: 379.49856
• Monoisotopic Mass: 379.23721057
• SMILES: c1(N2CCN(C(=O)c3ccc(cc3)C3CNCCC3)CC2)nc(cc(n1)C)C
• Canonical SMILES: Cc1cc(C)nc(n1)N1CCN(CC1)C(=O)c1ccc(cc1)C1CCCNC1
• InChI: InChI=1S/C22H29N5O/c1-16-14-17(2)25-22(24-16)27-12-10-26(11-13-27)21(28)19-7-5-18(6-8-19)20-4-3-9-23-15-20/h5-8,14,20,23H,3-4,9-13,15H2,1-2H3
• InChIKey: FYFXZTVDZWJBPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dimethyl-2-{4-[4-(piperidin-3-yl)benzoyl]piperazin-1-yl}pyrimidine
• IUPAC Traditional name: 4,6-dimethyl-2-{4-[4-(piperidin-3-yl)benzoyl]piperazin-1-yl}pyrimidine
• Synonyms: 4,6-dimethyl-2-[4-(4-piperidin-3-ylbenzoyl)piperazin-1-yl]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1192796
• LogD (pH = 7.4): -0.29714918
• Log P: 2.2105126
• Molar Refractivity: 112.6157 cm^3
• Polarizability: 42.19406 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.33
• LOG S: -3.96
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 3