methyl 2-[4-(2-methylphenoxy)piperidine-1-carbonyl]piperidine-1-carboxylate

• ChemBase ID: 577628
• Molecular Formular: C20H28N2O4
• Molecular Mass: 360.44732
• Monoisotopic Mass: 360.20490739
• SMILES: N1(C(C(=O)N2CCC(Oc3c(C)cccc3)CC2)CCCC1)C(=O)OC
• Canonical SMILES: COC(=O)N1CCCCC1C(=O)N1CCC(CC1)Oc1ccccc1C
• InChI: InChI=1S/C20H28N2O4/c1-15-7-3-4-9-18(15)26-16-10-13-21(14-11-16)19(23)17-8-5-6-12-22(17)20(24)25-2/h3-4,7,9,16-17H,5-6,8,10-14H2,1-2H3
• InChIKey: RGXWFDPHPNTOSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[4-(2-methylphenoxy)piperidine-1-carbonyl]piperidine-1-carboxylate
• IUPAC Traditional name: methyl 2-[4-(2-methylphenoxy)piperidine-1-carbonyl]piperidine-1-carboxylate
• Synonyms: methyl 2-{[4-(2-methylphenoxy)-1-piperidinyl]carbonyl}-1-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.98661
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3827028
• LogD (pH = 7.4): 2.3827028
• Log P: 2.3827028
• Molar Refractivity: 98.4958 cm^3
• Polarizability: 38.380276 Å^3
• Polar Surface Area: 59.08 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: 2.56
• LOG S: -4.01
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 4