1-{1-[2-(methylsulfanyl)acetyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide

• ChemBase ID: 863767
• Molecular Formular: C20H30N4O2S
• Molecular Mass: 390.5428
• Monoisotopic Mass: 390.20894722
• SMILES: N1(CC(C(=O)NCc2cnccc2)CCC1)C1CCN(C(=O)CSC)CC1
• Canonical SMILES: CSCC(=O)N1CCC(CC1)N1CCCC(C1)C(=O)NCc1cccnc1
• InChI: InChI=1S/C20H30N4O2S/c1-27-15-19(25)23-10-6-18(7-11-23)24-9-3-5-17(14-24)20(26)22-13-16-4-2-8-21-12-16/h2,4,8,12,17-18H,3,5-7,9-11,13-15H2,1H3,(H,22,26)
• InChIKey: PZIHEXZEOYHKHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[2-(methylsulfanyl)acetyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
• IUPAC Traditional name: 1-{1-[2-(methylsulfanyl)acetyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
• Synonyms: 1'-[(methylthio)acetyl]-N-(pyridin-3-ylmethyl)-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.303408
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.24025
• LogD (pH = 7.4): -1.8906804
• Log P: 0.2099968
• Molar Refractivity: 109.5931 cm^3
• Polarizability: 42.602028 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.54
• LOG S: -1.21
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 6