2-(1-ethylpiperidin-4-yl)-1-{2-[1-(2-methoxyethyl)-1H-1,2,3,4-tetrazol-5-yl]morpholin-4-yl}ethan-1-one

• ChemBase ID: 554907
• Molecular Formular: C17H30N6O3
• Molecular Mass: 366.4585
• Monoisotopic Mass: 366.23793885
• SMILES: c1(n(nnn1)CCOC)C1CN(C(=O)CC2CCN(CC2)CC)CCO1
• Canonical SMILES: COCCn1nnnc1C1OCCN(C1)C(=O)CC1CCN(CC1)CC
• InChI: InChI=1S/C17H30N6O3/c1-3-21-6-4-14(5-7-21)12-16(24)22-8-11-26-15(13-22)17-18-19-20-23(17)9-10-25-2/h14-15H,3-13H2,1-2H3
• InChIKey: MRGMIUZPERFNHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-ethylpiperidin-4-yl)-1-{2-[1-(2-methoxyethyl)-1H-1,2,3,4-tetrazol-5-yl]morpholin-4-yl}ethan-1-one
• IUPAC Traditional name: 2-(1-ethylpiperidin-4-yl)-1-{2-[1-(2-methoxyethyl)-1,2,3,4-tetrazol-5-yl]morpholin-4-yl}ethanone
• Synonyms: 4-[(1-ethylpiperidin-4-yl)acetyl]-2-[1-(2-methoxyethyl)-1H-tetrazol-5-yl]morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -3.651723
• LogD (pH = 7.4): -2.0814674
• Log P: -0.42731515
• Molar Refractivity: 110.5888 cm^3
• Polarizability: 37.50977 Å^3
• Polar Surface Area: 85.61 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 0.22
• LOG S: -3.37
• Polar Surface Area: 85.61 Å^2
• Rotatable Bonds: 7