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

• ChemBase ID: 561475
• Molecular Formular: C23H31N3O4
• Molecular Mass: 413.50994
• Monoisotopic Mass: 413.23145649
• SMILES: C(=O)(NCC(O)COCC)c1ccc(OC2CCN(Cc3ncccc3)CC2)cc1
• Canonical SMILES: CCOCC(CNC(=O)c1ccc(cc1)OC1CCN(CC1)Cc1ccccn1)O
• InChI: InChI=1S/C23H31N3O4/c1-2-29-17-20(27)15-25-23(28)18-6-8-21(9-7-18)30-22-10-13-26(14-11-22)16-19-5-3-4-12-24-19/h3-9,12,20,22,27H,2,10-11,13-17H2,1H3,(H,25,28)
• InChIKey: VHONDFGTBUWILR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.040567
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.477915
• LogD (pH = 7.4): 0.9872438
• Log P: 1.1844671
• Molar Refractivity: 115.6355 cm^3
• Polarizability: 44.899536 Å^3
• Polar Surface Area: 83.92 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.18
• LOG S: -4.02
• Polar Surface Area: 83.92 Å^2
• Rotatable Bonds: 8