4-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-1-[3-(thiophene-2-carbonyl)piperidin-1-yl]butan-1-one

• ChemBase ID: 346637
• Molecular Formular: C20H28N6O3S
• Molecular Mass: 432.53972
• Monoisotopic Mass: 432.19435979
• SMILES: c1(n(nnn1)CCCC(=O)N1CC(C(=O)c2sccc2)CCC1)CN1CCOCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1cccs1)CCCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C20H28N6O3S/c27-19(25-7-1-4-16(14-25)20(28)17-5-3-13-30-17)6-2-8-26-18(21-22-23-26)15-24-9-11-29-12-10-24/h3,5,13,16H,1-2,4,6-12,14-15H2
• InChIKey: ASSSMZHQRQNYTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-1-[3-(thiophene-2-carbonyl)piperidin-1-yl]butan-1-one
• IUPAC Traditional name: 4-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]-1-[3-(thiophene-2-carbonyl)piperidin-1-yl]butan-1-one
• Synonyms: (1-{4-[5-(4-morpholinylmethyl)-1H-tetrazol-1-yl]butanoyl}-3-piperidinyl)(2-thienyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.25261
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 0.64072114
• LogD (pH = 7.4): 0.6883376
• Log P: 0.68897974
• Molar Refractivity: 126.5683 cm^3
• Polarizability: 43.391106 Å^3
• Polar Surface Area: 93.45 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 0.93
• LOG S: -0.84
• Polar Surface Area: 93.45 Å^2
• Rotatable Bonds: 8