N-[1-(cyclohexylmethyl)piperidin-3-yl]-2-(methylsulfanyl)benzamide

• ChemBase ID: 863170
• Molecular Formular: C20H30N2OS
• Molecular Mass: 346.53
• Monoisotopic Mass: 346.20788459
• SMILES: C(=O)(c1c(SC)cccc1)NC1CN(CC2CCCCC2)CCC1
• Canonical SMILES: CSc1ccccc1C(=O)NC1CCCN(C1)CC1CCCCC1
• InChI: InChI=1S/C20H30N2OS/c1-24-19-12-6-5-11-18(19)20(23)21-17-10-7-13-22(15-17)14-16-8-3-2-4-9-16/h5-6,11-12,16-17H,2-4,7-10,13-15H2,1H3,(H,21,23)
• InChIKey: ALIXTMNMJWAAER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(cyclohexylmethyl)piperidin-3-yl]-2-(methylsulfanyl)benzamide
• IUPAC Traditional name: N-[1-(cyclohexylmethyl)piperidin-3-yl]-2-(methylsulfanyl)benzamide
• Synonyms: N-[1-(cyclohexylmethyl)-3-piperidinyl]-2-(methylthio)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.5423765
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0167326
• LogD (pH = 7.4): 2.5491567
• Log P: 4.2742715
• Molar Refractivity: 103.7673 cm^3
• Polarizability: 40.22744 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.28
• LOG S: -4.67
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 4