3-chloro-N-(3-cyclopentylpropyl)-4-[(1-methanesulfonylpiperidin-4-yl)oxy]benzamide

• ChemBase ID: 498135
• Molecular Formular: C21H31ClN2O4S
• Molecular Mass: 442.99984
• Monoisotopic Mass: 442.16930616
• SMILES: S(=O)(=O)(N1CCC(Oc2c(cc(C(=O)NCCCC3CCCC3)cc2)Cl)CC1)C
• Canonical SMILES: O=C(c1ccc(c(c1)Cl)OC1CCN(CC1)S(=O)(=O)C)NCCCC1CCCC1
• InChI: InChI=1S/C21H31ClN2O4S/c1-29(26,27)24-13-10-18(11-14-24)28-20-9-8-17(15-19(20)22)21(25)23-12-4-7-16-5-2-3-6-16/h8-9,15-16,18H,2-7,10-14H2,1H3,(H,23,25)
• InChIKey: SFJQXBGRANIENP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-(3-cyclopentylpropyl)-4-[(1-methanesulfonylpiperidin-4-yl)oxy]benzamide
• IUPAC Traditional name: 3-chloro-N-(3-cyclopentylpropyl)-4-[(1-methanesulfonylpiperidin-4-yl)oxy]benzamide
• Synonyms: 3-chloro-N-(3-cyclopentylpropyl)-4-{[1-(methylsulfonyl)-4-piperidinyl]oxy}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.691669
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7235727
• LogD (pH = 7.4): 2.723573
• Log P: 2.723573
• Molar Refractivity: 115.0474 cm^3
• Polarizability: 45.412914 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.09
• LOG S: -6.63
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 7