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

• ChemBase ID: 823310
• Molecular Formular: C16H29N5O2
• Molecular Mass: 323.43376
• Monoisotopic Mass: 323.23212519
• SMILES: n1(c(nnc1CN1CCC(CC1)O)C1CN(CCC1)CCO)C
• Canonical SMILES: OCCN1CCCC(C1)c1nnc(n1C)CN1CCC(CC1)O
• InChI: InChI=1S/C16H29N5O2/c1-19-15(12-21-7-4-14(23)5-8-21)17-18-16(19)13-3-2-6-20(11-13)9-10-22/h13-14,22-23H,2-12H2,1H3
• InChIKey: RMLBONHOKIIIFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.03764
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -5.1295595
• LogD (pH = 7.4): -2.4388394
• Log P: -1.473881
• Molar Refractivity: 92.025 cm^3
• Polarizability: 34.73617 Å^3
• Polar Surface Area: 77.65 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: -0.58
• LOG S: -0.06
• Polar Surface Area: 77.65 Å^2
• Rotatable Bonds: 5