3-chloro-N-cyclopentyl-4-{[1-(3-acetamidopropanoyl)piperidin-4-yl]oxy}benzamide

• ChemBase ID: 663074
• Molecular Formular: C22H30ClN3O4
• Molecular Mass: 435.9443
• Monoisotopic Mass: 435.19248414
• SMILES: N1(C(=O)CCNC(=O)C)CCC(Oc2c(cc(C(=O)NC3CCCC3)cc2)Cl)CC1
• Canonical SMILES: CC(=O)NCCC(=O)N1CCC(CC1)Oc1ccc(cc1Cl)C(=O)NC1CCCC1
• InChI: InChI=1S/C22H30ClN3O4/c1-15(27)24-11-8-21(28)26-12-9-18(10-13-26)30-20-7-6-16(14-19(20)23)22(29)25-17-4-2-3-5-17/h6-7,14,17-18H,2-5,8-13H2,1H3,(H,24,27)(H,25,29)
• InChIKey: CICOBIXKGNVGKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-cyclopentyl-4-{[1-(3-acetamidopropanoyl)piperidin-4-yl]oxy}benzamide
• IUPAC Traditional name: 3-chloro-N-cyclopentyl-4-{[1-(3-acetamidopropanoyl)piperidin-4-yl]oxy}benzamide
• Synonyms: 4-{[1-(N-acetyl-beta-alanyl)-4-piperidinyl]oxy}-3-chloro-N-cyclopentylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.681484
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2340671
• LogD (pH = 7.4): 1.2340674
• Log P: 1.2340674
• Molar Refractivity: 114.9395 cm^3
• Polarizability: 44.372196 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.68
• LOG S: -5.23
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 7