(1-{1-[(1-butyl-1H-1,3-benzodiazol-2-yl)methyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)methanol

• ChemBase ID: 720225
• Molecular Formular: C20H28N6O
• Molecular Mass: 368.47592
• Monoisotopic Mass: 368.23245955
• SMILES: c1(nc2c(n1CCCC)cccc2)CN1CCC(n2nnc(c2)CO)CC1
• Canonical SMILES: CCCCn1c(CN2CCC(CC2)n2nnc(c2)CO)nc2c1cccc2
• InChI: InChI=1S/C20H28N6O/c1-2-3-10-25-19-7-5-4-6-18(19)21-20(25)14-24-11-8-17(9-12-24)26-13-16(15-27)22-23-26/h4-7,13,17,27H,2-3,8-12,14-15H2,1H3
• InChIKey: AEVYYNJSHVCJDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-{1-[(1-butyl-1H-1,3-benzodiazol-2-yl)methyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)methanol
• IUPAC Traditional name: (1-{1-[(1-butyl-1,3-benzodiazol-2-yl)methyl]piperidin-4-yl}-1,2,3-triazol-4-yl)methanol
• Synonyms: (1-{1-[(1-butyl-1H-benzimidazol-2-yl)methyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.902028
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.16809472
• LogD (pH = 7.4): 1.7254192
• Log P: 1.9926311
• Molar Refractivity: 116.6836 cm^3
• Polarizability: 41.67805 Å^3
• Polar Surface Area: 72.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.3
• LOG S: -1.99
• Polar Surface Area: 72.0 Å^2
• Rotatable Bonds: 7