4-{[1-(3-methoxypropanoyl)piperidin-4-yl]oxy}-N-[4-(1H-pyrazol-1-yl)butan-2-yl]benzamide

• ChemBase ID: 829935
• Molecular Formular: C23H32N4O4
• Molecular Mass: 428.52458
• Monoisotopic Mass: 428.24235552
• SMILES: N1(C(=O)CCOC)CCC(CC1)Oc1ccc(C(=O)NC(CCn2nccc2)C)cc1
• Canonical SMILES: COCCC(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)NC(CCn1cccn1)C
• InChI: InChI=1S/C23H32N4O4/c1-18(8-16-27-13-3-12-24-27)25-23(29)19-4-6-20(7-5-19)31-21-9-14-26(15-10-21)22(28)11-17-30-2/h3-7,12-13,18,21H,8-11,14-17H2,1-2H3,(H,25,29)
• InChIKey: OBSHIRDIESPCEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[1-(3-methoxypropanoyl)piperidin-4-yl]oxy}-N-[4-(1H-pyrazol-1-yl)butan-2-yl]benzamide
• IUPAC Traditional name: 4-{[1-(3-methoxypropanoyl)piperidin-4-yl]oxy}-N-[4-(pyrazol-1-yl)butan-2-yl]benzamide
• Synonyms: 4-{[1-(3-methoxypropanoyl)-4-piperidinyl]oxy}-N-[1-methyl-3-(1H-pyrazol-1-yl)propyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.159942
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9124618
• LogD (pH = 7.4): 0.9125965
• Log P: 0.91259825
• Molar Refractivity: 129.648 cm^3
• Polarizability: 45.374218 Å^3
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.17
• LOG S: -4.67
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 9