1-(1-{1-[3-methyl-4-(1H-pyrrol-1-yl)benzoyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)ethan-1-ol

• ChemBase ID: 730023
• Molecular Formular: C21H25N5O2
• Molecular Mass: 379.4555
• Monoisotopic Mass: 379.20082507
• SMILES: n1nc(cn1C1CCN(C(=O)c2cc(c(n3cccc3)cc2)C)CC1)C(O)C
• Canonical SMILES: O=C(c1ccc(c(c1)C)n1cccc1)N1CCC(CC1)n1nnc(c1)C(O)C
• InChI: InChI=1S/C21H25N5O2/c1-15-13-17(5-6-20(15)24-9-3-4-10-24)21(28)25-11-7-18(8-12-25)26-14-19(16(2)27)22-23-26/h3-6,9-10,13-14,16,18,27H,7-8,11-12H2,1-2H3
• InChIKey: XYUAIAUJMMTRNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-{1-[3-methyl-4-(1H-pyrrol-1-yl)benzoyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)ethan-1-ol
• IUPAC Traditional name: 1-(1-{1-[3-methyl-4-(pyrrol-1-yl)benzoyl]piperidin-4-yl}-1,2,3-triazol-4-yl)ethanol
• Synonyms: 1-(1-{1-[3-methyl-4-(1H-pyrrol-1-yl)benzoyl]-4-piperidinyl}-1H-1,2,3-triazol-4-yl)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.81668
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4859302
• LogD (pH = 7.4): 2.4859312
• Log P: 2.4859314
• Molar Refractivity: 129.2924 cm^3
• Polarizability: 41.206593 Å^3
• Polar Surface Area: 76.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.85
• LOG S: -2.7
• Polar Surface Area: 76.18 Å^2
• Rotatable Bonds: 4