2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxy-N-[3-(methylsulfanyl)propyl]benzamide

• ChemBase ID: 622761
• Molecular Formular: C22H34N2O3S
• Molecular Mass: 406.58196
• Monoisotopic Mass: 406.22901396
• SMILES: c1(c(OC2CCN(CC2)C2CCCC2)ccc(c1)OC)C(=O)NCCCSC
• Canonical SMILES: CSCCCNC(=O)c1cc(OC)ccc1OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C22H34N2O3S/c1-26-19-8-9-21(20(16-19)22(25)23-12-5-15-28-2)27-18-10-13-24(14-11-18)17-6-3-4-7-17/h8-9,16-18H,3-7,10-15H2,1-2H3,(H,23,25)
• InChIKey: OCOSLCIRURITQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxy-N-[3-(methylsulfanyl)propyl]benzamide
• IUPAC Traditional name: 2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxy-N-[3-(methylsulfanyl)propyl]benzamide
• Synonyms: 2-[(1-cyclopentyl-4-piperidinyl)oxy]-5-methoxy-N-[3-(methylthio)propyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.728235
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.25102487
• LogD (pH = 7.4): 1.0692099
• Log P: 3.121964
• Molar Refractivity: 116.6611 cm^3
• Polarizability: 45.265175 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.49
• LOG S: -5.36
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 7