3-chloro-N-cyclopentyl-4-{[1-(thiophen-2-ylmethyl)piperidin-4-yl]oxy}benzamide

• ChemBase ID: 501819
• Molecular Formular: C22H27ClN2O2S
• Molecular Mass: 418.97998
• Monoisotopic Mass: 418.14817679
• SMILES: C(=O)(c1cc(c(OC2CCN(Cc3sccc3)CC2)cc1)Cl)NC1CCCC1
• Canonical SMILES: Clc1cc(ccc1OC1CCN(CC1)Cc1cccs1)C(=O)NC1CCCC1
• InChI: InChI=1S/C22H27ClN2O2S/c23-20-14-16(22(26)24-17-4-1-2-5-17)7-8-21(20)27-18-9-11-25(12-10-18)15-19-6-3-13-28-19/h3,6-8,13-14,17-18H,1-2,4-5,9-12,15H2,(H,24,26)
• InChIKey: NLSBHJARNDACHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-cyclopentyl-4-{[1-(thiophen-2-ylmethyl)piperidin-4-yl]oxy}benzamide
• IUPAC Traditional name: 3-chloro-N-cyclopentyl-4-{[1-(thiophen-2-ylmethyl)piperidin-4-yl]oxy}benzamide
• Synonyms: 3-chloro-N-cyclopentyl-4-{[1-(2-thienylmethyl)-4-piperidinyl]oxy}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.789039
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7313206
• LogD (pH = 7.4): 3.4975379
• Log P: 4.512798
• Molar Refractivity: 114.6679 cm^3
• Polarizability: 44.302784 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.65
• LOG S: -6.05
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 6