(5S)-5-{4-[(4-benzyl-1H-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}pyrrolidin-2-one

• ChemBase ID: 326692
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: n1nc(cn1CC1CCN(C(=O)[C@H]2NC(=O)CC2)CC1)Cc1ccccc1
• Canonical SMILES: O=C([C@@H]1CCC(=O)N1)N1CCC(CC1)Cn1nnc(c1)Cc1ccccc1
• InChI: InChI=1S/C20H25N5O2/c26-19-7-6-18(21-19)20(27)24-10-8-16(9-11-24)13-25-14-17(22-23-25)12-15-4-2-1-3-5-15/h1-5,14,16,18H,6-13H2,(H,21,26)/t18-/m0/s1
• InChIKey: FCMWVDWFFJJSHN-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5S)-5-{4-[(4-benzyl-1H-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}pyrrolidin-2-one
• IUPAC Traditional name: (5S)-5-{4-[(4-benzyl-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}pyrrolidin-2-one
• Synonyms: (5S)-5-({4-[(4-benzyl-1H-1,2,3-triazol-1-yl)methyl]-1-piperidinyl}carbonyl)-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.15352
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0339128
• LogD (pH = 7.4): 1.0338494
• Log P: 1.0339172
• Molar Refractivity: 112.6162 cm^3
• Polarizability: 38.770958 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.26
• LOG S: -3.41
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 5