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

• ChemBase ID: 400320
• Molecular Formular: C24H31N3O4
• Molecular Mass: 425.52064
• Monoisotopic Mass: 425.23145649
• SMILES: N1(C(=O)CCOC)CCC(CC1)Oc1ccc(C(=O)NCCCc2cnccc2)cc1
• Canonical SMILES: COCCC(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)NCCCc1cccnc1
• InChI: InChI=1S/C24H31N3O4/c1-30-17-12-23(28)27-15-10-22(11-16-27)31-21-8-6-20(7-9-21)24(29)26-14-3-5-19-4-2-13-25-18-19/h2,4,6-9,13,18,22H,3,5,10-12,14-17H2,1H3,(H,26,29)
• InChIKey: CEGBNEDEMLOSBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.064193
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3540571
• LogD (pH = 7.4): 1.445182
• Log P: 1.4465132
• Molar Refractivity: 119.1831 cm^3
• Polarizability: 45.808624 Å^3
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.23
• LOG S: -4.79
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 9