2-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}-N-[1-(pyridin-4-yl)propyl]benzamide

• ChemBase ID: 716396
• Molecular Formular: C23H29N3O4
• Molecular Mass: 411.49406
• Monoisotopic Mass: 411.21580642
• SMILES: C(=O)(c1c(OC2CCN(C(=O)COC)CC2)cccc1)NC(c1ccncc1)CC
• Canonical SMILES: COCC(=O)N1CCC(CC1)Oc1ccccc1C(=O)NC(c1ccncc1)CC
• InChI: InChI=1S/C23H29N3O4/c1-3-20(17-8-12-24-13-9-17)25-23(28)19-6-4-5-7-21(19)30-18-10-14-26(15-11-18)22(27)16-29-2/h4-9,12-13,18,20H,3,10-11,14-16H2,1-2H3,(H,25,28)
• InChIKey: MLZNGRYEQPYBIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}-N-[1-(pyridin-4-yl)propyl]benzamide
• IUPAC Traditional name: 2-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}-N-[1-(pyridin-4-yl)propyl]benzamide
• Synonyms: 2-{[1-(methoxyacetyl)-4-piperidinyl]oxy}-N-[1-(4-pyridinyl)propyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.175508
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3071668
• LogD (pH = 7.4): 1.4137725
• Log P: 1.415368
• Molar Refractivity: 114.0705 cm^3
• Polarizability: 43.97008 Å^3
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.28
• LOG S: -3.61
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 6