5-[4-(4-methoxyphenoxy)piperidine-1-carbonyl]pyridine-2-carbonitrile

• ChemBase ID: 398556
• Molecular Formular: C19H19N3O3
• Molecular Mass: 337.37246
• Monoisotopic Mass: 337.14264148
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(cc1)OC)c1cnc(C#N)cc1
• Canonical SMILES: COc1ccc(cc1)OC1CCN(CC1)C(=O)c1ccc(nc1)C#N
• InChI: InChI=1S/C19H19N3O3/c1-24-16-4-6-17(7-5-16)25-18-8-10-22(11-9-18)19(23)14-2-3-15(12-20)21-13-14/h2-7,13,18H,8-11H2,1H3
• InChIKey: QWESUFQXNGMNNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(4-methoxyphenoxy)piperidine-1-carbonyl]pyridine-2-carbonitrile
• IUPAC Traditional name: 5-[4-(4-methoxyphenoxy)piperidine-1-carbonyl]pyridine-2-carbonitrile
• Synonyms: 5-{[4-(4-methoxyphenoxy)-1-piperidinyl]carbonyl}-2-pyridinecarbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.7900518
• LogD (pH = 7.4): 1.7900523
• Log P: 1.7900523
• Molar Refractivity: 92.5699 cm^3
• Polarizability: 35.380074 Å^3
• Polar Surface Area: 75.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.43
• LOG S: -3.15
• Polar Surface Area: 75.45 Å^2
• Rotatable Bonds: 4