ethyl 1-[2-(4-hydroxy-2,6-dimethylpyrimidin-5-yl)acetyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate

• ChemBase ID: 648824
• Molecular Formular: C24H31N3O5
• Molecular Mass: 441.52004
• Monoisotopic Mass: 441.22637111
• SMILES: C1(CN(C(=O)Cc2c(nc(nc2C)C)O)CCC1)(C(=O)OCC)Cc1cc(OC)ccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)Cc1c(C)nc(nc1O)C)Cc1cccc(c1)OC
• InChI: InChI=1S/C24H31N3O5/c1-5-32-23(30)24(14-18-8-6-9-19(12-18)31-4)10-7-11-27(15-24)21(28)13-20-16(2)25-17(3)26-22(20)29/h6,8-9,12H,5,7,10-11,13-15H2,1-4H3,(H,25,26,29)
• InChIKey: KABMUSBWQYNLTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-[2-(4-hydroxy-2,6-dimethylpyrimidin-5-yl)acetyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 1-[2-(4-hydroxy-2,6-dimethylpyrimidin-5-yl)acetyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate
• Synonyms: ethyl 1-[(4-hydroxy-2,6-dimethyl-5-pyrimidinyl)acetyl]-3-(3-methoxybenzyl)-3-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.047066
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.0384743
• LogD (pH = 7.4): 3.0385246
• Log P: 3.0385349
• Molar Refractivity: 120.5616 cm^3
• Polarizability: 46.31521 Å^3
• Polar Surface Area: 101.85 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 4.84
• LOG S: -4.98
• Polar Surface Area: 101.85 Å^2
• Rotatable Bonds: 5