2-[1-({1-[2,2-dimethyl-3-(pyrrolidin-1-yl)propyl]piperidin-4-yl}methyl)-1H-1,2,3-triazol-4-yl]ethan-1-ol

• ChemBase ID: 616263
• Molecular Formular: C19H35N5O
• Molecular Mass: 349.5141
• Monoisotopic Mass: 349.28416077
• SMILES: n1nc(cn1CC1CCN(CC(CN2CCCC2)(C)C)CC1)CCO
• Canonical SMILES: OCCc1nnn(c1)CC1CCN(CC1)CC(CN1CCCC1)(C)C
• InChI: InChI=1S/C19H35N5O/c1-19(2,15-22-8-3-4-9-22)16-23-10-5-17(6-11-23)13-24-14-18(7-12-25)20-21-24/h14,17,25H,3-13,15-16H2,1-2H3
• InChIKey: IRVJALXIDATVME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-({1-[2,2-dimethyl-3-(pyrrolidin-1-yl)propyl]piperidin-4-yl}methyl)-1H-1,2,3-triazol-4-yl]ethan-1-ol
• IUPAC Traditional name: 2-[1-({1-[2,2-dimethyl-3-(pyrrolidin-1-yl)propyl]piperidin-4-yl}methyl)-1,2,3-triazol-4-yl]ethanol
• Synonyms: 2-(1-{[1-(2,2-dimethyl-3-pyrrolidin-1-ylpropyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.5248575
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.3426414
• LogD (pH = 7.4): -1.8326055
• Log P: 1.5148486
• Molar Refractivity: 113.7654 cm^3
• Polarizability: 39.6222 Å^3
• Polar Surface Area: 57.42 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.56
• LOG S: -1.22
• Polar Surface Area: 57.42 Å^2
• Rotatable Bonds: 11