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

• ChemBase ID: 518947
• Molecular Formular: C19H23N5O
• Molecular Mass: 337.41882
• Monoisotopic Mass: 337.19026038
• SMILES: n1n(cc(n1)COC)C1CCN(Cc2c3c(ncc2)cccc3)CC1
• Canonical SMILES: COCc1nnn(c1)C1CCN(CC1)Cc1ccnc2c1cccc2
• InChI: InChI=1S/C19H23N5O/c1-25-14-16-13-24(22-21-16)17-7-10-23(11-8-17)12-15-6-9-20-19-5-3-2-4-18(15)19/h2-6,9,13,17H,7-8,10-12,14H2,1H3
• InChIKey: KSTOTVRNXNMQOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.2706779
• LogD (pH = 7.4): 0.36167866
• Log P: 1.8864125
• Molar Refractivity: 108.3483 cm^3
• Polarizability: 38.61214 Å^3
• Polar Surface Area: 56.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.98
• LOG S: -1.49
• Polar Surface Area: 56.07 Å^2
• Rotatable Bonds: 5