4-{[1-(3-methoxypropanoyl)piperidin-4-yl]oxy}-N-[(3-methylpyridin-4-yl)methyl]benzamide

• ChemBase ID: 335601
• Molecular Formular: C23H29N3O4
• Molecular Mass: 411.49406
• Monoisotopic Mass: 411.21580642
• SMILES: N1(C(=O)CCOC)CCC(CC1)Oc1ccc(C(=O)NCc2c(cncc2)C)cc1
• Canonical SMILES: COCCC(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)NCc1ccncc1C
• InChI: InChI=1S/C23H29N3O4/c1-17-15-24-11-7-19(17)16-25-23(28)18-3-5-20(6-4-18)30-21-8-12-26(13-9-21)22(27)10-14-29-2/h3-7,11,15,21H,8-10,12-14,16H2,1-2H3,(H,25,28)
• InChIKey: ZQYKXAINBGZWAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[1-(3-methoxypropanoyl)piperidin-4-yl]oxy}-N-[(3-methylpyridin-4-yl)methyl]benzamide
• IUPAC Traditional name: 4-{[1-(3-methoxypropanoyl)piperidin-4-yl]oxy}-N-[(3-methylpyridin-4-yl)methyl]benzamide
• Synonyms: 4-{[1-(3-methoxypropanoyl)-4-piperidinyl]oxy}-N-[(3-methyl-4-pyridinyl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.010056
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9509674
• LogD (pH = 7.4): 1.2213441
• Log P: 1.2267046
• Molar Refractivity: 114.8683 cm^3
• Polarizability: 43.892647 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: 1.17
• LOG S: -4.28
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 7