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

• ChemBase ID: 617490
• Molecular Formular: C18H24N6O3S
• Molecular Mass: 404.48656
• Monoisotopic Mass: 404.16305966
• SMILES: n1(c(nnn1)CN1CCOCC1)CC(=O)N1CC(C(=O)c2sccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1cccs1)Cn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C18H24N6O3S/c25-17(13-24-16(19-20-21-24)12-22-6-8-27-9-7-22)23-5-1-3-14(11-23)18(26)15-4-2-10-28-15/h2,4,10,14H,1,3,5-9,11-13H2
• InChIKey: YBYRXONCWRCWRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.2518425
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 0.16028178
• LogD (pH = 7.4): 0.16326761
• Log P: 0.16330582
• Molar Refractivity: 117.1139 cm^3
• Polarizability: 39.733356 Å^3
• Polar Surface Area: 93.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 0.72
• LOG S: -0.06
• Polar Surface Area: 93.45 Å^2
• Rotatable Bonds: 6