5-{3-[2-(3-methoxyphenyl)ethyl]piperidine-1-carbonyl}-4-propylpyrimidine

• ChemBase ID: 657462
• Molecular Formular: C22H29N3O2
• Molecular Mass: 367.48456
• Monoisotopic Mass: 367.22597718
• SMILES: C(=O)(N1CC(CCc2cc(OC)ccc2)CCC1)c1c(ncnc1)CCC
• Canonical SMILES: CCCc1ncncc1C(=O)N1CCCC(C1)CCc1cccc(c1)OC
• InChI: InChI=1S/C22H29N3O2/c1-3-6-21-20(14-23-16-24-21)22(26)25-12-5-8-18(15-25)11-10-17-7-4-9-19(13-17)27-2/h4,7,9,13-14,16,18H,3,5-6,8,10-12,15H2,1-2H3
• InChIKey: NTSHEVUVNRSOGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{3-[2-(3-methoxyphenyl)ethyl]piperidine-1-carbonyl}-4-propylpyrimidine
• IUPAC Traditional name: 5-{3-[2-(3-methoxyphenyl)ethyl]piperidine-1-carbonyl}-4-propylpyrimidine
• Synonyms: 5-({3-[2-(3-methoxyphenyl)ethyl]-1-piperidinyl}carbonyl)-4-propylpyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.7047956
• LogD (pH = 7.4): 3.7048113
• Log P: 3.7048116
• Molar Refractivity: 107.7873 cm^3
• Polarizability: 41.01823 Å^3
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.33
• LOG S: -4.72
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 7