2-(1-{1-[1-(3-methylphenyl)piperidin-4-yl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)propan-2-ol

• ChemBase ID: 494036
• Molecular Formular: C22H33N5O
• Molecular Mass: 383.53032
• Monoisotopic Mass: 383.2685107
• SMILES: c1(nnn(c1)C1CCN(C2CCN(c3cc(ccc3)C)CC2)CC1)C(O)(C)C
• Canonical SMILES: Cc1cccc(c1)N1CCC(CC1)N1CCC(CC1)n1nnc(c1)C(O)(C)C
• InChI: InChI=1S/C22H33N5O/c1-17-5-4-6-20(15-17)26-11-7-18(8-12-26)25-13-9-19(10-14-25)27-16-21(23-24-27)22(2,3)28/h4-6,15-16,18-19,28H,7-14H2,1-3H3
• InChIKey: CCYPPTWRQVNAMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{1-[1-(3-methylphenyl)piperidin-4-yl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)propan-2-ol
• IUPAC Traditional name: 2-(1-{1-[1-(3-methylphenyl)piperidin-4-yl]piperidin-4-yl}-1,2,3-triazol-4-yl)propan-2-ol
• Synonyms: 2-{1-[1'-(3-methylphenyl)-1,4'-bipiperidin-4-yl]-1H-1,2,3-triazol-4-yl}-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.691081
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.58416104
• LogD (pH = 7.4): 0.76549125
• Log P: 2.7940361
• Molar Refractivity: 125.2612 cm^3
• Polarizability: 43.30222 Å^3
• Polar Surface Area: 57.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.78
• LOG S: -2.51
• Polar Surface Area: 57.42 Å^2
• Rotatable Bonds: 4