5-[4-(4-chlorophenoxy)piperidine-1-carbonyl]-2,4-dimethylpyrimidine

• ChemBase ID: 711975
• Molecular Formular: C18H20ClN3O2
• Molecular Mass: 345.8233
• Monoisotopic Mass: 345.12440458
• SMILES: c1(C(=O)N2CCC(CC2)Oc2ccc(Cl)cc2)c(nc(nc1)C)C
• Canonical SMILES: Clc1ccc(cc1)OC1CCN(CC1)C(=O)c1cnc(nc1C)C
• InChI: InChI=1S/C18H20ClN3O2/c1-12-17(11-20-13(2)21-12)18(23)22-9-7-16(8-10-22)24-15-5-3-14(19)4-6-15/h3-6,11,16H,7-10H2,1-2H3
• InChIKey: DGTRLXKNHYTRLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(4-chlorophenoxy)piperidine-1-carbonyl]-2,4-dimethylpyrimidine
• IUPAC Traditional name: 5-[4-(4-chlorophenoxy)piperidine-1-carbonyl]-2,4-dimethylpyrimidine
• Synonyms: 5-{[4-(4-chlorophenoxy)-1-piperidinyl]carbonyl}-2,4-dimethylpyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2001708
• LogD (pH = 7.4): 2.200421
• Log P: 2.2004242
• Molar Refractivity: 93.599 cm^3
• Polarizability: 35.537987 Å^3
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.04
• LOG S: -3.46
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 3