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

• ChemBase ID: 820868
• Molecular Formular: C19H27N5O
• Molecular Mass: 341.45058
• Monoisotopic Mass: 341.22156051
• SMILES: n1nc(cn1CC1CCN(C2CN(CC2)c2ccccc2)CC1)CO
• Canonical SMILES: OCc1nnn(c1)CC1CCN(CC1)C1CCN(C1)c1ccccc1
• InChI: InChI=1S/C19H27N5O/c25-15-17-13-24(21-20-17)12-16-6-9-22(10-7-16)19-8-11-23(14-19)18-4-2-1-3-5-18/h1-5,13,16,19,25H,6-12,14-15H2
• InChIKey: CWEZUGFPLSZXQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-{[1-(1-phenylpyrrolidin-3-yl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)methanol
• IUPAC Traditional name: (1-{[1-(1-phenylpyrrolidin-3-yl)piperidin-4-yl]methyl}-1,2,3-triazol-4-yl)methanol
• Synonyms: (1-{[1-(1-phenyl-3-pyrrolidinyl)-4-piperidinyl]methyl}-1H-1,2,3-triazol-4-yl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.904907
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.6311802
• LogD (pH = 7.4): -0.1767133
• Log P: 1.6797256
• Molar Refractivity: 110.9654 cm^3
• Polarizability: 37.854774 Å^3
• Polar Surface Area: 57.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.47
• LOG S: -1.08
• Polar Surface Area: 57.42 Å^2
• Rotatable Bonds: 5