N-({1-[3-(methylsulfanyl)propyl]piperidin-3-yl}methyl)pyridine-3-carboxamide

• ChemBase ID: 524446
• Molecular Formular: C16H25N3OS
• Molecular Mass: 307.4542
• Monoisotopic Mass: 307.17183344
• SMILES: C(=O)(c1cnccc1)NCC1CN(CCCSC)CCC1
• Canonical SMILES: CSCCCN1CCCC(C1)CNC(=O)c1cccnc1
• InChI: InChI=1S/C16H25N3OS/c1-21-10-4-9-19-8-3-5-14(13-19)11-18-16(20)15-6-2-7-17-12-15/h2,6-7,12,14H,3-5,8-11,13H2,1H3,(H,18,20)
• InChIKey: CIQWDWYNKGUKEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[3-(methylsulfanyl)propyl]piperidin-3-yl}methyl)pyridine-3-carboxamide
• IUPAC Traditional name: N-({1-[3-(methylsulfanyl)propyl]piperidin-3-yl}methyl)pyridine-3-carboxamide
• Synonyms: N-({1-[3-(methylthio)propyl]-3-piperidinyl}methyl)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.843149
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9780849
• LogD (pH = 7.4): -0.5756837
• Log P: 1.3670896
• Molar Refractivity: 89.8838 cm^3
• Polarizability: 34.535908 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.91
• LOG S: -3.31
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 6