1-{[(3S,4S)-1-(2,6-dimethoxypyridine-3-carbonyl)-3-hydroxypiperidin-4-yl]methyl}-3,3-dimethylurea

• ChemBase ID: 678346
• Molecular Formular: C17H26N4O5
• Molecular Mass: 366.41214
• Monoisotopic Mass: 366.19031995
• SMILES: c1(C(=O)N2C[C@H]([C@H](CNC(=O)N(C)C)CC2)O)c(nc(cc1)OC)OC
• Canonical SMILES: COc1nc(OC)ccc1C(=O)N1CC[C@H]([C@@H](C1)O)CNC(=O)N(C)C
• InChI: InChI=1S/C17H26N4O5/c1-20(2)17(24)18-9-11-7-8-21(10-13(11)22)16(23)12-5-6-14(25-3)19-15(12)26-4/h5-6,11,13,22H,7-10H2,1-4H3,(H,18,24)/t11-,13+/m0/s1
• InChIKey: AWTHCCRNWZSFOH-WCQYABFASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[(3S,4S)-1-(2,6-dimethoxypyridine-3-carbonyl)-3-hydroxypiperidin-4-yl]methyl}-3,3-dimethylurea
• IUPAC Traditional name: 1-{[(3S,4S)-1-(2,6-dimethoxypyridine-3-carbonyl)-3-hydroxypiperidin-4-yl]methyl}-3,3-dimethylurea
• Synonyms: N'-({(3S*,4S*)-1-[(2,6-dimethoxypyridin-3-yl)carbonyl]-3-hydroxypiperidin-4-yl}methyl)-N,N-dimethylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.210883
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.50178003
• LogD (pH = 7.4): -0.5017769
• Log P: -0.5017768
• Molar Refractivity: 95.7027 cm^3
• Polarizability: 36.23594 Å^3
• Polar Surface Area: 104.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.38
• LOG S: -2.2
• Polar Surface Area: 104.23 Å^2
• Rotatable Bonds: 5