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

• ChemBase ID: 713222
• Molecular Formular: C16H23N5O
• Molecular Mass: 301.38672
• Monoisotopic Mass: 301.19026038
• SMILES: n1n(cc(n1)CCCO)C1CCN(c2cc(ncc2)C)CC1
• Canonical SMILES: OCCCc1nnn(c1)C1CCN(CC1)c1ccnc(c1)C
• InChI: InChI=1S/C16H23N5O/c1-13-11-16(4-7-17-13)20-8-5-15(6-9-20)21-12-14(18-19-21)3-2-10-22/h4,7,11-12,15,22H,2-3,5-6,8-10H2,1H3
• InChIKey: TXRCSLMEPSPWCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[1-(2-methylpyridin-4-yl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}propan-1-ol
• IUPAC Traditional name: 3-{1-[1-(2-methylpyridin-4-yl)piperidin-4-yl]-1,2,3-triazol-4-yl}propan-1-ol
• Synonyms: 3-{1-[1-(2-methyl-4-pyridinyl)-4-piperidinyl]-1H-1,2,3-triazol-4-yl}-1-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.960429
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.7563325
• LogD (pH = 7.4): -0.56336826
• Log P: 0.69165015
• Molar Refractivity: 97.4507 cm^3
• Polarizability: 32.329895 Å^3
• Polar Surface Area: 67.07 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: 0.54
• LOG S: -1.86
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 5