1-[(5-{1-[2-(2-hydroxyethoxy)ethyl]piperidin-4-yl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-4-ol

• ChemBase ID: 500871
• Molecular Formular: C18H33N5O3
• Molecular Mass: 367.48632
• Monoisotopic Mass: 367.25833994
• SMILES: n1(c(nnc1C1CCN(CC1)CCOCCO)CN1CCC(CC1)O)C
• Canonical SMILES: OCCOCCN1CCC(CC1)c1nnc(n1C)CN1CCC(CC1)O
• InChI: InChI=1S/C18H33N5O3/c1-21-17(14-23-8-4-16(25)5-9-23)19-20-18(21)15-2-6-22(7-3-15)10-12-26-13-11-24/h15-16,24-25H,2-14H2,1H3
• InChIKey: ZZURKWXQXZOFBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(5-{1-[2-(2-hydroxyethoxy)ethyl]piperidin-4-yl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-4-ol
• IUPAC Traditional name: 1-[(5-{1-[2-(2-hydroxyethoxy)ethyl]piperidin-4-yl}-4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-4-ol
• Synonyms: 1-[(5-{1-[2-(2-hydroxyethoxy)ethyl]piperidin-4-yl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.84824
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -5.366184
• LogD (pH = 7.4): -2.662807
• Log P: -1.676764
• Molar Refractivity: 103.2225 cm^3
• Polarizability: 39.12376 Å^3
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -1.33
• LOG S: 0.26
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 8