2-cyclopropyl-5-[4-(2-methoxyphenoxy)piperidine-1-carbonyl]pyrimidine

• ChemBase ID: 569804
• Molecular Formular: C20H23N3O3
• Molecular Mass: 353.41492
• Monoisotopic Mass: 353.17394161
• SMILES: C(=O)(N1CCC(Oc2c(OC)cccc2)CC1)c1cnc(nc1)C1CC1
• Canonical SMILES: COc1ccccc1OC1CCN(CC1)C(=O)c1cnc(nc1)C1CC1
• InChI: InChI=1S/C20H23N3O3/c1-25-17-4-2-3-5-18(17)26-16-8-10-23(11-9-16)20(24)15-12-21-19(22-13-15)14-6-7-14/h2-5,12-14,16H,6-11H2,1H3
• InChIKey: MIDXCAFNLJNUAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.9546144
• LogD (pH = 7.4): 1.9546211
• Log P: 1.9546212
• Molar Refractivity: 98.0651 cm^3
• Polarizability: 37.376114 Å^3
• Polar Surface Area: 64.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.09
• LOG S: -2.71
• Polar Surface Area: 64.55 Å^2
• Rotatable Bonds: 5