(2S)-1-[(1-{[1-(pyridin-4-yl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl]pyrrolidine-2-carboxamide

• ChemBase ID: 658317
• Molecular Formular: C19H27N7O
• Molecular Mass: 369.46398
• Monoisotopic Mass: 369.22770852
• SMILES: n1nc(cn1CC1CCN(c2ccncc2)CC1)CN1[C@H](C(=O)N)CCC1
• Canonical SMILES: NC(=O)[C@@H]1CCCN1Cc1nnn(c1)CC1CCN(CC1)c1ccncc1
• InChI: InChI=1S/C19H27N7O/c20-19(27)18-2-1-9-25(18)13-16-14-26(23-22-16)12-15-5-10-24(11-6-15)17-3-7-21-8-4-17/h3-4,7-8,14-15,18H,1-2,5-6,9-13H2,(H2,20,27)/t18-/m0/s1
• InChIKey: BCJOKJGVCYVKFK-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-[(1-{[1-(pyridin-4-yl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-1-[(1-{[1-(pyridin-4-yl)piperidin-4-yl]methyl}-1,2,3-triazol-4-yl)methyl]pyrrolidine-2-carboxamide
• Synonyms: (2S)-1-({1-[(1-pyridin-4-ylpiperidin-4-yl)methyl]-1H-1,2,3-triazol-4-yl}methyl)pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.468412
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.0010324
• LogD (pH = 7.4): -0.360235
• Log P: 0.49274778
• Molar Refractivity: 115.1427 cm^3
• Polarizability: 39.397346 Å^3
• Polar Surface Area: 93.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.62
• LOG S: -2.42
• Polar Surface Area: 93.17 Å^2
• Rotatable Bonds: 6