2-[({5-[1-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)(methyl)amino]ethan-1-ol

• ChemBase ID: 502887
• Molecular Formular: C20H29N7O
• Molecular Mass: 383.49056
• Monoisotopic Mass: 383.24335858
• SMILES: n1(c(nnc1C1CCN(Cc2nc3c([nH]2)cccc3)CC1)CN(CCO)C)C
• Canonical SMILES: OCCN(Cc1nnc(n1C)C1CCN(CC1)Cc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C20H29N7O/c1-25(11-12-28)14-19-23-24-20(26(19)2)15-7-9-27(10-8-15)13-18-21-16-5-3-4-6-17(16)22-18/h3-6,15,28H,7-14H2,1-2H3,(H,21,22)
• InChIKey: RRHVZWFYSAEVKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[({5-[1-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)(methyl)amino]ethan-1-ol
• IUPAC Traditional name: 2-[({5-[1-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl}methyl)(methyl)amino]ethanol
• Synonyms: 2-[({5-[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)(methyl)amino]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.480422
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.4660714
• LogD (pH = 7.4): -0.11174903
• Log P: 0.13604972
• Molar Refractivity: 111.3048 cm^3
• Polarizability: 43.212418 Å^3
• Polar Surface Area: 86.1 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.52
• LOG S: -2.29
• Polar Surface Area: 86.1 Å^2
• Rotatable Bonds: 7