4-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}-N-{[3-(methylsulfanyl)phenyl]methyl}butanamide

• ChemBase ID: 634182
• Molecular Formular: C20H30N6OS
• Molecular Mass: 402.5568
• Monoisotopic Mass: 402.22018061
• SMILES: c1(n(nnn1)CCCC(=O)NCc1cc(SC)ccc1)CN1CCC(CC1)C
• Canonical SMILES: CSc1cccc(c1)CNC(=O)CCCn1nnnc1CN1CCC(CC1)C
• InChI: InChI=1S/C20H30N6OS/c1-16-8-11-25(12-9-16)15-19-22-23-24-26(19)10-4-7-20(27)21-14-17-5-3-6-18(13-17)28-2/h3,5-6,13,16H,4,7-12,14-15H2,1-2H3,(H,21,27)
• InChIKey: MKVPSYKKHCNKDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}-N-{[3-(methylsulfanyl)phenyl]methyl}butanamide
• IUPAC Traditional name: 4-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}-N-{[3-(methylsulfanyl)phenyl]methyl}butanamide
• Synonyms: 4-{5-[(4-methyl-1-piperidinyl)methyl]-1H-tetrazol-1-yl}-N-[3-(methylthio)benzyl]butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.176765
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.841841
• LogD (pH = 7.4): 2.152709
• Log P: 2.2777412
• Molar Refractivity: 127.7243 cm^3
• Polarizability: 43.97237 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.94
• LOG S: -3.99
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 8