(2-{4-[4-methyl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-oxoethyl)urea

• ChemBase ID: 742383
• Molecular Formular: C16H27N7O3
• Molecular Mass: 365.43068
• Monoisotopic Mass: 365.21753776
• SMILES: n1(c(nnc1C1CCN(C(=O)CNC(=O)N)CC1)CN1CCOCC1)C
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc(n1C)CN1CCOCC1)CNC(=O)N
• InChI: InChI=1S/C16H27N7O3/c1-21-13(11-22-6-8-26-9-7-22)19-20-15(21)12-2-4-23(5-3-12)14(24)10-18-16(17)25/h12H,2-11H2,1H3,(H3,17,18,25)
• InChIKey: XCINQYMVITXVPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-{4-[4-methyl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-oxoethyl)urea
• IUPAC Traditional name: 2-{4-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-2-oxoethylurea
• Synonyms: N-(2-{4-[4-methyl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-oxoethyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.531142
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.7547495
• LogD (pH = 7.4): -2.6890857
• Log P: -2.688181
• Molar Refractivity: 96.9883 cm^3
• Polarizability: 36.385567 Å^3
• Polar Surface Area: 118.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.73
• LOG S: -1.7
• Polar Surface Area: 118.61 Å^2
• Rotatable Bonds: 5