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

• ChemBase ID: 373045
• Molecular Formular: C22H28ClN3O2S
• Molecular Mass: 433.99462
• Monoisotopic Mass: 433.15907583
• SMILES: c1(C(=O)NCc2nc(cs2)C)c(OC2CCN(CC2)C2CCCC2)ccc(c1)Cl
• Canonical SMILES: Clc1ccc(c(c1)C(=O)NCc1scc(n1)C)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C22H28ClN3O2S/c1-15-14-29-21(25-15)13-24-22(27)19-12-16(23)6-7-20(19)28-18-8-10-26(11-9-18)17-4-2-3-5-17/h6-7,12,14,17-18H,2-5,8-11,13H2,1H3,(H,24,27)
• InChIKey: VGYDLEMJFIVOAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.411428
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.096657485
• LogD (pH = 7.4): 1.4344538
• Log P: 3.463246
• Molar Refractivity: 116.9049 cm^3
• Polarizability: 45.176815 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.92
• LOG S: -6.31
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 6