(2S,4S)-4-(4-{4-[(4-hydroxypiperidin-1-yl)methyl]phenyl}-1H-1,2,3-triazol-1-yl)-N-methylpyrrolidine-2-carboxamide

• ChemBase ID: 322242
• Molecular Formular: C20H28N6O2
• Molecular Mass: 384.47532
• Monoisotopic Mass: 384.22737417
• SMILES: n1n(cc(n1)c1ccc(CN2CCC(CC2)O)cc1)[C@H]1C[C@H](NC1)C(=O)NC
• Canonical SMILES: CNC(=O)[C@H]1NC[C@H](C1)n1nnc(c1)c1ccc(cc1)CN1CCC(CC1)O
• InChI: InChI=1S/C20H28N6O2/c1-21-20(28)18-10-16(11-22-18)26-13-19(23-24-26)15-4-2-14(3-5-15)12-25-8-6-17(27)7-9-25/h2-5,13,16-18,22,27H,6-12H2,1H3,(H,21,28)/t16-,18-/m0/s1
• InChIKey: CWOAGZMJHAVRSU-WMZOPIPTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-(4-{4-[(4-hydroxypiperidin-1-yl)methyl]phenyl}-1H-1,2,3-triazol-1-yl)-N-methylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-(4-{4-[(4-hydroxypiperidin-1-yl)methyl]phenyl}-1,2,3-triazol-1-yl)-N-methylpyrrolidine-2-carboxamide
• Synonyms: (2S,4S)-4-(4-{4-[(4-hydroxypiperidin-1-yl)methyl]phenyl}-1H-1,2,3-triazol-1-yl)-N-methylpyrrolidine-2-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: -1.52
• LOG S: -2.02
• Polar Surface Area: 95.31 Å^2
• Rotatable Bonds: 5
• H Acceptors: 6
• H Donor: 3

JChem

• Molar Refractivity: 118.1894 cm^3
• Polarizability: 42.728985 Å^3
• Polar Surface Area: 95.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.974845
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -6.138122
• LogD (pH = 7.4): -3.0709565
• Log P: 0.0032335783