1-{[(3S,4S)-1-(2-cyanobenzoyl)-3-hydroxypiperidin-4-yl]methyl}-3,3-diethylurea

• ChemBase ID: 657422
• Molecular Formular: C19H26N4O3
• Molecular Mass: 358.43474
• Monoisotopic Mass: 358.20049071
• SMILES: N1(C(=O)c2c(C#N)cccc2)C[C@H]([C@H](CNC(=O)N(CC)CC)CC1)O
• Canonical SMILES: CCN(C(=O)NC[C@@H]1CCN(C[C@H]1O)C(=O)c1ccccc1C#N)CC
• InChI: InChI=1S/C19H26N4O3/c1-3-22(4-2)19(26)21-12-15-9-10-23(13-17(15)24)18(25)16-8-6-5-7-14(16)11-20/h5-8,15,17,24H,3-4,9-10,12-13H2,1-2H3,(H,21,26)/t15-,17+/m0/s1
• InChIKey: BAGWUQCSRORTSG-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[(3S,4S)-1-(2-cyanobenzoyl)-3-hydroxypiperidin-4-yl]methyl}-3,3-diethylurea
• IUPAC Traditional name: 1-{[(3S,4S)-1-(2-cyanobenzoyl)-3-hydroxypiperidin-4-yl]methyl}-3,3-diethylurea
• Synonyms: N'-{[(3S*,4S*)-1-(2-cyanobenzoyl)-3-hydroxypiperidin-4-yl]methyl}-N,N-diethylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.195289
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.4120349
• LogD (pH = 7.4): 0.41203514
• Log P: 0.4120352
• Molar Refractivity: 99.525 cm^3
• Polarizability: 37.51383 Å^3
• Polar Surface Area: 96.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.22
• LOG S: -3.2
• Polar Surface Area: 96.67 Å^2
• Rotatable Bonds: 5