4-({1-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]piperidin-2-yl}methyl)morpholine

• ChemBase ID: 690537
• Molecular Formular: C18H24N6O2
• Molecular Mass: 356.42216
• Monoisotopic Mass: 356.19607404
• SMILES: C(=O)(N1C(CN2CCOCC2)CCCC1)c1c(c2nnn[nH]2)cccc1
• Canonical SMILES: O=C(c1ccccc1c1nnn[nH]1)N1CCCCC1CN1CCOCC1
• InChI: InChI=1S/C18H24N6O2/c25-18(16-7-2-1-6-15(16)17-19-21-22-20-17)24-8-4-3-5-14(24)13-23-9-11-26-12-10-23/h1-2,6-7,14H,3-5,8-13H2,(H,19,20,21,22)
• InChIKey: JNWDUGRZYKTUOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({1-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]piperidin-2-yl}methyl)morpholine
• IUPAC Traditional name: 4-({1-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]piperidin-2-yl}methyl)morpholine
• Synonyms: 4-({1-[2-(1H-tetrazol-5-yl)benzoyl]-2-piperidinyl}methyl)morpholine

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1173415
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.65641695
• LogD (pH = 7.4): -0.39555773
• Log P: -0.7059371
• Molar Refractivity: 111.1978 cm^3
• Polarizability: 37.693085 Å^3
• Polar Surface Area: 87.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.34
• LOG S: -2.82
• Polar Surface Area: 87.24 Å^2
• Rotatable Bonds: 4