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

• ChemBase ID: 825870
• Molecular Formular: C18H22N6OS
• Molecular Mass: 370.47188
• Monoisotopic Mass: 370.15758035
• SMILES: n1n(cc(n1)CNC(=O)N)C1CCN(Cc2sc3c(c2)cccc3)CC1
• Canonical SMILES: NC(=O)NCc1nnn(c1)C1CCN(CC1)Cc1cc2c(s1)cccc2
• InChI: InChI=1S/C18H22N6OS/c19-18(25)20-10-14-11-24(22-21-14)15-5-7-23(8-6-15)12-16-9-13-3-1-2-4-17(13)26-16/h1-4,9,11,15H,5-8,10,12H2,(H3,19,20,25)
• InChIKey: PFVNXMLEBZZWDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.626015
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6995685
• LogD (pH = 7.4): -0.081138164
• Log P: 1.4725149
• Molar Refractivity: 112.578 cm^3
• Polarizability: 39.80818 Å^3
• Polar Surface Area: 89.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.94
• LOG S: -2.7
• Polar Surface Area: 89.07 Å^2
• Rotatable Bonds: 5