2-[({1-[3-(piperidin-3-yl)benzoyl]piperidin-4-yl}oxy)methyl]pyridine

• ChemBase ID: 779984
• Molecular Formular: C23H29N3O2
• Molecular Mass: 379.49526
• Monoisotopic Mass: 379.22597718
• SMILES: C(=O)(N1CCC(CC1)OCc1ncccc1)c1cc(C2CNCCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)C1CCCNC1)N1CCC(CC1)OCc1ccccn1
• InChI: InChI=1S/C23H29N3O2/c27-23(19-6-3-5-18(15-19)20-7-4-11-24-16-20)26-13-9-22(10-14-26)28-17-21-8-1-2-12-25-21/h1-3,5-6,8,12,15,20,22,24H,4,7,9-11,13-14,16-17H2
• InChIKey: SBGWBGZFIZIVAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[({1-[3-(piperidin-3-yl)benzoyl]piperidin-4-yl}oxy)methyl]pyridine
• IUPAC Traditional name: 2-[({1-[3-(piperidin-3-yl)benzoyl]piperidin-4-yl}oxy)methyl]pyridine
• Synonyms: 2-({[1-(3-piperidin-3-ylbenzoyl)piperidin-4-yl]oxy}methyl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2204913
• LogD (pH = 7.4): -0.4691531
• Log P: 2.0037155
• Molar Refractivity: 110.6828 cm^3
• Polarizability: 42.791634 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.5
• LOG S: -1.95
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 5