3-(4-{2-[4-(methoxymethyl)piperidine-1-carbonyl]phenoxy}piperidine-1-carbonyl)pyridine

• ChemBase ID: 327423
• Molecular Formular: C25H31N3O4
• Molecular Mass: 437.53134
• Monoisotopic Mass: 437.23145649
• SMILES: C(=O)(c1c(OC2CCN(C(=O)c3cnccc3)CC2)cccc1)N1CCC(CC1)COC
• Canonical SMILES: COCC1CCN(CC1)C(=O)c1ccccc1OC1CCN(CC1)C(=O)c1cccnc1
• InChI: InChI=1S/C25H31N3O4/c1-31-18-19-8-13-28(14-9-19)25(30)22-6-2-3-7-23(22)32-21-10-15-27(16-11-21)24(29)20-5-4-12-26-17-20/h2-7,12,17,19,21H,8-11,13-16,18H2,1H3
• InChIKey: TVCPGNCEZORTER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-{2-[4-(methoxymethyl)piperidine-1-carbonyl]phenoxy}piperidine-1-carbonyl)pyridine
• IUPAC Traditional name: 3-(4-{2-[4-(methoxymethyl)piperidine-1-carbonyl]phenoxy}piperidine-1-carbonyl)pyridine
• Synonyms: 3-{[4-(2-{[4-(methoxymethyl)-1-piperidinyl]carbonyl}phenoxy)-1-piperidinyl]carbonyl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.4206107
• LogD (pH = 7.4): 1.4254936
• Log P: 1.4255563
• Molar Refractivity: 122.9224 cm^3
• Polarizability: 46.71415 Å^3
• Polar Surface Area: 71.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.5
• LOG S: -4.36
• Polar Surface Area: 71.97 Å^2
• Rotatable Bonds: 5