5-chloro-2-[(1-cyclopentylpiperidin-4-yl)oxy]-N-[2-(1,3-thiazol-4-yl)ethyl]benzamide

• ChemBase ID: 580638
• Molecular Formular: C22H28ClN3O2S
• Molecular Mass: 433.99462
• Monoisotopic Mass: 433.15907583
• SMILES: c1(c(OC2CCN(CC2)C2CCCC2)ccc(c1)Cl)C(=O)NCCc1ncsc1
• Canonical SMILES: Clc1ccc(c(c1)C(=O)NCCc1cscn1)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C22H28ClN3O2S/c23-16-5-6-21(20(13-16)22(27)24-10-7-17-14-29-15-25-17)28-19-8-11-26(12-9-19)18-3-1-2-4-18/h5-6,13-15,18-19H,1-4,7-12H2,(H,24,27)
• InChIKey: PDMFYKSAHXXQIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-[(1-cyclopentylpiperidin-4-yl)oxy]-N-[2-(1,3-thiazol-4-yl)ethyl]benzamide
• IUPAC Traditional name: 5-chloro-2-[(1-cyclopentylpiperidin-4-yl)oxy]-N-[2-(1,3-thiazol-4-yl)ethyl]benzamide
• Synonyms: 5-chloro-2-[(1-cyclopentyl-4-piperidinyl)oxy]-N-[2-(1,3-thiazol-4-yl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 13.69966
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.21040215
• LogD (pH = 7.4): 1.5481763
• Log P: 3.5771942
• Molar Refractivity: 117.1636 cm^3
• Polarizability: 45.257477 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 1
• Log P: 3.55
• LOG S: -6.11