3-methyl-1-(1-{2-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetyl}piperidin-3-yl)butan-1-one

• ChemBase ID: 702431
• Molecular Formular: C18H30N6O3
• Molecular Mass: 378.4692
• Monoisotopic Mass: 378.23793885
• SMILES: n1(c(nnn1)CN1CCOCC1)CC(=O)N1CC(C(=O)CC(C)C)CCC1
• Canonical SMILES: CC(CC(=O)C1CCCN(C1)C(=O)Cn1nnnc1CN1CCOCC1)C
• InChI: InChI=1S/C18H30N6O3/c1-14(2)10-16(25)15-4-3-5-23(11-15)18(26)13-24-17(19-20-21-24)12-22-6-8-27-9-7-22/h14-15H,3-13H2,1-2H3
• InChIKey: LSYMYQZHHOIOLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-(1-{2-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetyl}piperidin-3-yl)butan-1-one
• IUPAC Traditional name: 3-methyl-1-(1-{2-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]acetyl}piperidin-3-yl)butan-1-one
• Synonyms: 3-methyl-1-(1-{[5-(4-morpholinylmethyl)-1H-tetrazol-1-yl]acetyl}-3-piperidinyl)-1-butanone

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 0.2549105
• LogD (pH = 7.4): 0.25789633
• Log P: 0.25793454
• Molar Refractivity: 113.7345 cm^3
• Polarizability: 38.807945 Å^3
• Polar Surface Area: 93.45 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 0.79
• LOG S: 0.12
• Polar Surface Area: 93.45 Å^2
• Rotatable Bonds: 6