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

• ChemBase ID: 382057
• Molecular Formular: C18H22N6O2
• Molecular Mass: 354.40628
• Monoisotopic Mass: 354.18042397
• SMILES: n1n(cc(n1)CNC(=O)N)C1CCN(Cc2cc3c(occ3)cc2)CC1
• Canonical SMILES: NC(=O)NCc1nnn(c1)C1CCN(CC1)Cc1ccc2c(c1)cco2
• InChI: InChI=1S/C18H22N6O2/c19-18(25)20-10-15-12-24(22-21-15)16-3-6-23(7-4-16)11-13-1-2-17-14(9-13)5-8-26-17/h1-2,5,8-9,12,16H,3-4,6-7,10-11H2,(H3,19,20,25)
• InChIKey: SPJVGSYTKGYOMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.7003765
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.179168
• LogD (pH = 7.4): -0.41553417
• Log P: 0.6231741
• Molar Refractivity: 108.2949 cm^3
• Polarizability: 38.019413 Å^3
• Polar Surface Area: 102.21 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.47
• LOG S: -2.18
• Polar Surface Area: 102.21 Å^2
• Rotatable Bonds: 5