3-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-1-[2-(2-phenylethyl)piperidin-1-yl]propan-1-one

• ChemBase ID: 580793
• Molecular Formular: C22H32N6O2
• Molecular Mass: 412.52848
• Monoisotopic Mass: 412.25867429
• SMILES: c1(n(nnn1)CCC(=O)N1C(CCc2ccccc2)CCCC1)CN1CCOCC1
• Canonical SMILES: O=C(N1CCCCC1CCc1ccccc1)CCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C22H32N6O2/c29-22(11-13-28-21(23-24-25-28)18-26-14-16-30-17-15-26)27-12-5-4-8-20(27)10-9-19-6-2-1-3-7-19/h1-3,6-7,20H,4-5,8-18H2
• InChIKey: SZJWSMFXGJCPER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-1-[2-(2-phenylethyl)piperidin-1-yl]propan-1-one
• IUPAC Traditional name: 3-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]-1-[2-(2-phenylethyl)piperidin-1-yl]propan-1-one
• Synonyms: 4-[(1-{3-oxo-3-[2-(2-phenylethyl)-1-piperidinyl]propyl}-1H-tetrazol-5-yl)methyl]morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.8203733
• LogD (pH = 7.4): 1.8713263
• Log P: 1.8720162
• Molar Refractivity: 128.6592 cm^3
• Polarizability: 44.586586 Å^3
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.15
• LOG S: -2.31
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 8