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

• ChemBase ID: 613430
• Molecular Formular: C18H35N5O
• Molecular Mass: 337.5034
• Monoisotopic Mass: 337.28416077
• SMILES: n1nc(cn1CC1CCN(CC(CCC)C)CC1)CN(CCO)C
• Canonical SMILES: CCCC(CN1CCC(CC1)Cn1nnc(c1)CN(CCO)C)C
• InChI: InChI=1S/C18H35N5O/c1-4-5-16(2)12-22-8-6-17(7-9-22)13-23-15-18(19-20-23)14-21(3)10-11-24/h15-17,24H,4-14H2,1-3H3
• InChIKey: JWNSUVHUUCVUPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.59309
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.6879156
• LogD (pH = 7.4): -0.7140716
• Log P: 1.973844
• Molar Refractivity: 110.8465 cm^3
• Polarizability: 38.583714 Å^3
• Polar Surface Area: 57.42 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.98
• LOG S: -2.34
• Polar Surface Area: 57.42 Å^2
• Rotatable Bonds: 14