N-{1-[2-(methylsulfanyl)ethyl]piperidin-4-yl}-3-(piperidin-3-yl)benzamide

• ChemBase ID: 563203
• Molecular Formular: C20H31N3OS
• Molecular Mass: 361.54464
• Monoisotopic Mass: 361.21878363
• SMILES: C(=O)(NC1CCN(CC1)CCSC)c1cc(C2CNCCC2)ccc1
• Canonical SMILES: CSCCN1CCC(CC1)NC(=O)c1cccc(c1)C1CCCNC1
• InChI: InChI=1S/C20H31N3OS/c1-25-13-12-23-10-7-19(8-11-23)22-20(24)17-5-2-4-16(14-17)18-6-3-9-21-15-18/h2,4-5,14,18-19,21H,3,6-13,15H2,1H3,(H,22,24)
• InChIKey: PZFYMDBAKYJORG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[2-(methylsulfanyl)ethyl]piperidin-4-yl}-3-(piperidin-3-yl)benzamide
• IUPAC Traditional name: N-{1-[2-(methylsulfanyl)ethyl]piperidin-4-yl}-3-(piperidin-3-yl)benzamide
• Synonyms: N-{1-[2-(methylthio)ethyl]piperidin-4-yl}-3-piperidin-3-ylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.102282
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.190215
• LogD (pH = 7.4): -1.741929
• Log P: 2.049756
• Molar Refractivity: 107.9541 cm^3
• Polarizability: 41.684338 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.17
• LOG S: -3.69
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 6