N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-3-(1-methylpiperidin-2-yl)propanamide

• ChemBase ID: 661835
• Molecular Formular: C13H24N6OS
• Molecular Mass: 312.43426
• Monoisotopic Mass: 312.17323042
• SMILES: c1(n(nnn1)C)SCCNC(=O)CCC1N(C)CCCC1
• Canonical SMILES: O=C(CCC1CCCCN1C)NCCSc1nnnn1C
• InChI: InChI=1S/C13H24N6OS/c1-18-9-4-3-5-11(18)6-7-12(20)14-8-10-21-13-15-16-17-19(13)2/h11H,3-10H2,1-2H3,(H,14,20)
• InChIKey: DVIRRNSSHORCPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-3-(1-methylpiperidin-2-yl)propanamide
• IUPAC Traditional name: N-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-3-(1-methylpiperidin-2-yl)propanamide
• Synonyms: 3-(1-methyl-2-piperidinyl)-N-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.478324
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.6330402
• LogD (pH = 7.4): -1.355879
• Log P: 0.75466186
• Molar Refractivity: 98.0592 cm^3
• Polarizability: 32.526882 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.65
• LOG S: -2.03
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 7