4-{1-[(3,5-dichloro-2-methoxyphenyl)methyl]piperidin-4-yl}-5-methylpyrimidine

• ChemBase ID: 728211
• Molecular Formular: C18H21Cl2N3O
• Molecular Mass: 366.28484
• Monoisotopic Mass: 365.10616767
• SMILES: c1(c(c(cc(c1)Cl)Cl)OC)CN1CCC(c2ncncc2C)CC1
• Canonical SMILES: COc1c(CN2CCC(CC2)c2ncncc2C)cc(cc1Cl)Cl
• InChI: InChI=1S/C18H21Cl2N3O/c1-12-9-21-11-22-17(12)13-3-5-23(6-4-13)10-14-7-15(19)8-16(20)18(14)24-2/h7-9,11,13H,3-6,10H2,1-2H3
• InChIKey: GLADYLXGTSSPRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[(3,5-dichloro-2-methoxyphenyl)methyl]piperidin-4-yl}-5-methylpyrimidine
• IUPAC Traditional name: 4-{1-[(3,5-dichloro-2-methoxyphenyl)methyl]piperidin-4-yl}-5-methylpyrimidine
• Synonyms: 4-[1-(3,5-dichloro-2-methoxybenzyl)piperidin-4-yl]-5-methylpyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4839702
• LogD (pH = 7.4): 3.8212557
• Log P: 3.956044
• Molar Refractivity: 98.7667 cm^3
• Polarizability: 37.944183 Å^3
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.91
• LOG S: -3.35
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 4