3-{[1-(oxolane-2-carbonyl)piperidin-4-yl]oxy}-N-(pyridin-3-ylmethyl)benzamide

• ChemBase ID: 851498
• Molecular Formular: C23H27N3O4
• Molecular Mass: 409.47818
• Monoisotopic Mass: 409.20015636
• SMILES: C(=O)(N1CCC(Oc2cc(C(=O)NCc3cnccc3)ccc2)CC1)C1OCCC1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1cccc(c1)C(=O)NCc1cccnc1)C1CCCO1
• InChI: InChI=1S/C23H27N3O4/c27-22(25-16-17-4-2-10-24-15-17)18-5-1-6-20(14-18)30-19-8-11-26(12-9-19)23(28)21-7-3-13-29-21/h1-2,4-6,10,14-15,19,21H,3,7-9,11-13,16H2,(H,25,27)
• InChIKey: MAKBCVFXUGUEIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1-(oxolane-2-carbonyl)piperidin-4-yl]oxy}-N-(pyridin-3-ylmethyl)benzamide
• IUPAC Traditional name: 3-{[1-(oxolane-2-carbonyl)piperidin-4-yl]oxy}-N-(pyridin-3-ylmethyl)benzamide
• Synonyms: N-(3-pyridinylmethyl)-3-{[1-(tetrahydro-2-furanylcarbonyl)-4-piperidinyl]oxy}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.503235
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0214959
• LogD (pH = 7.4): 1.0930107
• Log P: 1.0940243
• Molar Refractivity: 112.414 cm^3
• Polarizability: 43.246067 Å^3
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.11
• LOG S: -3.99
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 6