2-ethyl-5-[4-(2-phenylethyl)piperidine-1-carbonyl]pyrimidine

• ChemBase ID: 570787
• Molecular Formular: C20H25N3O
• Molecular Mass: 323.432
• Monoisotopic Mass: 323.19976244
• SMILES: C(=O)(N1CCC(CC1)CCc1ccccc1)c1cnc(nc1)CC
• Canonical SMILES: CCc1ncc(cn1)C(=O)N1CCC(CC1)CCc1ccccc1
• InChI: InChI=1S/C20H25N3O/c1-2-19-21-14-18(15-22-19)20(24)23-12-10-17(11-13-23)9-8-16-6-4-3-5-7-16/h3-7,14-15,17H,2,8-13H2,1H3
• InChIKey: VHTXRNVOVBYFGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-5-[4-(2-phenylethyl)piperidine-1-carbonyl]pyrimidine
• IUPAC Traditional name: 2-ethyl-5-[4-(2-phenylethyl)piperidine-1-carbonyl]pyrimidine
• Synonyms: 2-ethyl-5-{[4-(2-phenylethyl)-1-piperidinyl]carbonyl}pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5533962
• LogD (pH = 7.4): 3.5534081
• Log P: 3.5534084
• Molar Refractivity: 96.833 cm^3
• Polarizability: 36.663574 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.66
• LOG S: -3.83
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 5