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

• ChemBase ID: 715206
• Molecular Formular: C18H25N3O3
• Molecular Mass: 331.4094
• Monoisotopic Mass: 331.18959168
• SMILES: N1(C(C(=O)N2CCC(CC2)c2ccncc2)CCCC1)C(=O)OC
• Canonical SMILES: COC(=O)N1CCCCC1C(=O)N1CCC(CC1)c1ccncc1
• InChI: InChI=1S/C18H25N3O3/c1-24-18(23)21-11-3-2-4-16(21)17(22)20-12-7-15(8-13-20)14-5-9-19-10-6-14/h5-6,9-10,15-16H,2-4,7-8,11-13H2,1H3
• InChIKey: FNAQKHYDMLEYLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.988108
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1554456
• LogD (pH = 7.4): 1.2688711
• Log P: 1.270587
• Molar Refractivity: 90.0991 cm^3
• Polarizability: 35.039455 Å^3
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.96
• LOG S: -1.14
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 3