2-{1-[1-(5-chloronaphthalene-1-carbonyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}propan-2-ol

• ChemBase ID: 399651
• Molecular Formular: C21H23ClN4O2
• Molecular Mass: 398.88592
• Monoisotopic Mass: 398.15095368
• SMILES: c1(nnn(c1)C1CCN(C(=O)c2c3c(c(Cl)ccc3)ccc2)CC1)C(O)(C)C
• Canonical SMILES: O=C(c1cccc2c1cccc2Cl)N1CCC(CC1)n1nnc(c1)C(O)(C)C
• InChI: InChI=1S/C21H23ClN4O2/c1-21(2,28)19-13-26(24-23-19)14-9-11-25(12-10-14)20(27)17-7-3-6-16-15(17)5-4-8-18(16)22/h3-8,13-14,28H,9-12H2,1-2H3
• InChIKey: MSPKEJPMSHDGHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[1-(5-chloronaphthalene-1-carbonyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}propan-2-ol
• IUPAC Traditional name: 2-{1-[1-(5-chloronaphthalene-1-carbonyl)piperidin-4-yl]-1,2,3-triazol-4-yl}propan-2-ol
• Synonyms: 2-{1-[1-(5-chloro-1-naphthoyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}propan-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.691056
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0372777
• LogD (pH = 7.4): 3.0372784
• Log P: 3.0372787
• Molar Refractivity: 120.4671 cm^3
• Polarizability: 42.681686 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.56
• LOG S: -3.44
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 3