2-[(4-{4-[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidine-1-carbonyl]phenoxy}piperidin-1-yl)methyl]pyridine

• ChemBase ID: 354056
• Molecular Formular: C25H29N5O3
• Molecular Mass: 447.52946
• Monoisotopic Mass: 447.22703981
• SMILES: c1(C2N(C(=O)c3ccc(OC4CCN(Cc5ncccc5)CC4)cc3)CCC2)nonc1C
• Canonical SMILES: O=C(N1CCCC1c1nonc1C)c1ccc(cc1)OC1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C25H29N5O3/c1-18-24(28-33-27-18)23-6-4-14-30(23)25(31)19-7-9-21(10-8-19)32-22-11-15-29(16-12-22)17-20-5-2-3-13-26-20/h2-3,5,7-10,13,22-23H,4,6,11-12,14-17H2,1H3
• InChIKey: IOTRAVIGNVEOPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-{4-[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidine-1-carbonyl]phenoxy}piperidin-1-yl)methyl]pyridine
• IUPAC Traditional name: 2-[(4-{4-[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidine-1-carbonyl]phenoxy}piperidin-1-yl)methyl]pyridine
• Synonyms: 2-{[4-(4-{[2-(4-methyl-1,2,5-oxadiazol-3-yl)-1-pyrrolidinyl]carbonyl}phenoxy)-1-piperidinyl]methyl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.21111698
• LogD (pH = 7.4): 1.6756917
• Log P: 1.8725599
• Molar Refractivity: 125.1164 cm^3
• Polarizability: 47.494007 Å^3
• Polar Surface Area: 84.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.23
• LOG S: -3.82
• Polar Surface Area: 84.59 Å^2
• Rotatable Bonds: 6