2-methoxy-1-{4-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]piperidin-1-yl}ethan-1-one

• ChemBase ID: 669983
• Molecular Formular: C19H27N3O4
• Molecular Mass: 361.43538
• Monoisotopic Mass: 361.20015636
• SMILES: C(=O)(N1CCC(CC1)Oc1cnccc1)C1CCN(C(=O)COC)CC1
• Canonical SMILES: COCC(=O)N1CCC(CC1)C(=O)N1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C19H27N3O4/c1-25-14-18(23)21-9-4-15(5-10-21)19(24)22-11-6-16(7-12-22)26-17-3-2-8-20-13-17/h2-3,8,13,15-16H,4-7,9-12,14H2,1H3
• InChIKey: TVPMFEMXJZMRJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-1-{4-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 2-methoxy-1-{4-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]piperidin-1-yl}ethanone
• Synonyms: 3-[(1-{[1-(methoxyacetyl)-4-piperidinyl]carbonyl}-4-piperidinyl)oxy]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.836779
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.6772406
• LogD (pH = 7.4): -0.6099464
• Log P: -0.6089988
• Molar Refractivity: 96.5375 cm^3
• Polarizability: 37.580723 Å^3
• Polar Surface Area: 71.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.7
• LOG S: -2.43
• Polar Surface Area: 71.97 Å^2
• Rotatable Bonds: 5