4-{[4-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]methyl}-5-(hydroxymethyl)-2-methylpyridin-3-ol

• ChemBase ID: 633037
• Molecular Formular: C18H25N5O2
• Molecular Mass: 343.4234
• Monoisotopic Mass: 343.20082507
• SMILES: n1n(cc(n1)C1CC1)C1CCN(Cc2c(c(ncc2CO)C)O)CC1
• Canonical SMILES: OCc1cnc(c(c1CN1CCC(CC1)n1nnc(c1)C1CC1)O)C
• InChI: InChI=1S/C18H25N5O2/c1-12-18(25)16(14(11-24)8-19-12)9-22-6-4-15(5-7-22)23-10-17(20-21-23)13-2-3-13/h8,10,13,15,24-25H,2-7,9,11H2,1H3
• InChIKey: SLRPNMOBYGIPIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[4-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]methyl}-5-(hydroxymethyl)-2-methylpyridin-3-ol
• IUPAC Traditional name: 4-{[4-(4-cyclopropyl-1,2,3-triazol-1-yl)piperidin-1-yl]methyl}-5-(hydroxymethyl)-2-methylpyridin-3-ol
• Synonyms: 4-{[4-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)-1-piperidinyl]methyl}-5-(hydroxymethyl)-2-methyl-3-pyridinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.128895
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.3873193
• LogD (pH = 7.4): -0.6660631
• Log P: -0.26455295
• Molar Refractivity: 106.6042 cm^3
• Polarizability: 36.28239 Å^3
• Polar Surface Area: 87.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.13
• LOG S: -2.12
• Polar Surface Area: 87.3 Å^2
• Rotatable Bonds: 5