methyl 2-[3-(hydroxymethyl)-3-(2-phenylethyl)piperidine-1-carbonyl]benzoate

• ChemBase ID: 775935
• Molecular Formular: C23H27NO4
• Molecular Mass: 381.46478
• Monoisotopic Mass: 381.19400835
• SMILES: C(=O)(N1CC(CCc2ccccc2)(CO)CCC1)c1c(C(=O)OC)cccc1
• Canonical SMILES: COC(=O)c1ccccc1C(=O)N1CCCC(C1)(CO)CCc1ccccc1
• InChI: InChI=1S/C23H27NO4/c1-28-22(27)20-11-6-5-10-19(20)21(26)24-15-7-13-23(16-24,17-25)14-12-18-8-3-2-4-9-18/h2-6,8-11,25H,7,12-17H2,1H3
• InChIKey: JRWVLHZGCZLQIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[3-(hydroxymethyl)-3-(2-phenylethyl)piperidine-1-carbonyl]benzoate
• IUPAC Traditional name: methyl 2-[3-(hydroxymethyl)-3-(2-phenylethyl)piperidine-1-carbonyl]benzoate
• Synonyms: methyl 2-{[3-(hydroxymethyl)-3-(2-phenylethyl)-1-piperidinyl]carbonyl}benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.069885
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.610225
• LogD (pH = 7.4): 3.6102252
• Log P: 3.6102252
• Molar Refractivity: 109.0385 cm^3
• Polarizability: 41.722305 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.9
• LOG S: -4.86
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 6