1-(2,1,3-benzoxadiazol-4-ylmethyl)-4-(1H-imidazol-1-ylmethyl)piperidin-4-ol

• ChemBase ID: 728326
• Molecular Formular: C16H19N5O2
• Molecular Mass: 313.35436
• Monoisotopic Mass: 313.15387487
• SMILES: c12c(CN3CCC(Cn4cncc4)(CC3)O)cccc1non2
• Canonical SMILES: OC1(CCN(CC1)Cc1cccc2c1non2)Cn1cncc1
• InChI: InChI=1S/C16H19N5O2/c22-16(11-21-9-6-17-12-21)4-7-20(8-5-16)10-13-2-1-3-14-15(13)19-23-18-14/h1-3,6,9,12,22H,4-5,7-8,10-11H2
• InChIKey: MGSHKHLSRJGNPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,1,3-benzoxadiazol-4-ylmethyl)-4-(1H-imidazol-1-ylmethyl)piperidin-4-ol
• IUPAC Traditional name: 1-(2,1,3-benzoxadiazol-4-ylmethyl)-4-(imidazol-1-ylmethyl)piperidin-4-ol
• Synonyms: 1-(2,1,3-benzoxadiazol-4-ylmethyl)-4-(1H-imidazol-1-ylmethyl)piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.253277
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.7784815
• LogD (pH = 7.4): -0.6798662
• Log P: 0.4134205
• Molar Refractivity: 86.2319 cm^3
• Polarizability: 33.60629 Å^3
• Polar Surface Area: 80.21 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: 0.24
• LOG S: -1.99
• Polar Surface Area: 80.21 Å^2
• Rotatable Bonds: 4