2-[(1-acetylpiperidin-4-yl)oxy]-5-methoxy-N-[1-(pyridin-4-yl)propyl]benzamide

• ChemBase ID: 421607
• Molecular Formular: C23H29N3O4
• Molecular Mass: 411.49406
• Monoisotopic Mass: 411.21580642
• SMILES: c1(C(=O)NC(c2ccncc2)CC)c(OC2CCN(C(=O)C)CC2)ccc(c1)OC
• Canonical SMILES: CCC(c1ccncc1)NC(=O)c1cc(OC)ccc1OC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C23H29N3O4/c1-4-21(17-7-11-24-12-8-17)25-23(28)20-15-19(29-3)5-6-22(20)30-18-9-13-26(14-10-18)16(2)27/h5-8,11-12,15,18,21H,4,9-10,13-14H2,1-3H3,(H,25,28)
• InChIKey: BQHBBGNGFKLRRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1-acetylpiperidin-4-yl)oxy]-5-methoxy-N-[1-(pyridin-4-yl)propyl]benzamide
• IUPAC Traditional name: 2-[(1-acetylpiperidin-4-yl)oxy]-5-methoxy-N-[1-(pyridin-4-yl)propyl]benzamide
• Synonyms: 2-[(1-acetyl-4-piperidinyl)oxy]-5-methoxy-N-[1-(4-pyridinyl)propyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.769486
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3236171
• LogD (pH = 7.4): 1.4302226
• Log P: 1.4318182
• Molar Refractivity: 114.0803 cm^3
• Polarizability: 43.953342 Å^3
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.99
• LOG S: -3.67
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 5