3-{4-[4-(2-hydroxyethyl)-1H-1,2,3-triazol-1-yl]piperidine-1-carbonyl}-2,3-dihydro-1H-inden-1-one

• ChemBase ID: 792402
• Molecular Formular: C19H22N4O3
• Molecular Mass: 354.40298
• Monoisotopic Mass: 354.16919058
• SMILES: n1n(cc(n1)CCO)C1CCN(C(=O)C2c3c(C(=O)C2)cccc3)CC1
• Canonical SMILES: OCCc1nnn(c1)C1CCN(CC1)C(=O)C1CC(=O)c2c1cccc2
• InChI: InChI=1S/C19H22N4O3/c24-10-7-13-12-23(21-20-13)14-5-8-22(9-6-14)19(26)17-11-18(25)16-4-2-1-3-15(16)17/h1-4,12,14,17,24H,5-11H2
• InChIKey: CBBRCLYRMKYPNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-[4-(2-hydroxyethyl)-1H-1,2,3-triazol-1-yl]piperidine-1-carbonyl}-2,3-dihydro-1H-inden-1-one
• IUPAC Traditional name: 3-{4-[4-(2-hydroxyethyl)-1,2,3-triazol-1-yl]piperidine-1-carbonyl}-2,3-dihydroinden-1-one
• Synonyms: 3-({4-[4-(2-hydroxyethyl)-1H-1,2,3-triazol-1-yl]-1-piperidinyl}carbonyl)-1-indanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.319052
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.10770763
• LogD (pH = 7.4): 0.10771149
• Log P: 0.10771159
• Molar Refractivity: 107.3557 cm^3
• Polarizability: 36.48735 Å^3
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.23
• LOG S: -3.29
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 4