1-(2-{1-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propanoyl]piperidin-2-yl}ethyl)pyrrolidin-2-one

• ChemBase ID: 503448
• Molecular Formular: C16H26N6O2
• Molecular Mass: 334.41664
• Monoisotopic Mass: 334.2117241
• SMILES: n1nn(c(n1)C)CCC(=O)N1C(CCN2C(=O)CCC2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCN1CCCC1=O)CCn1nnnc1C
• InChI: InChI=1S/C16H26N6O2/c1-13-17-18-19-22(13)12-8-16(24)21-10-3-2-5-14(21)7-11-20-9-4-6-15(20)23/h14H,2-12H2,1H3
• InChIKey: HSICNWBXPQAWPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{1-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propanoyl]piperidin-2-yl}ethyl)pyrrolidin-2-one
• IUPAC Traditional name: 1-(2-{1-[3-(5-methyl-1,2,3,4-tetrazol-1-yl)propanoyl]piperidin-2-yl}ethyl)pyrrolidin-2-one
• Synonyms: 1-(2-{1-[3-(5-methyl-1H-tetrazol-1-yl)propanoyl]-2-piperidinyl}ethyl)-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.72618407
• LogD (pH = 7.4): -0.72618324
• Log P: -0.72618324
• Molar Refractivity: 102.2381 cm^3
• Polarizability: 33.96744 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.4
• LOG S: -2.61
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 6