1-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-3-(2-ethyl-1H-imidazol-1-yl)propan-1-one

• ChemBase ID: 325555
• Molecular Formular: C20H25N3O4
• Molecular Mass: 371.4302
• Monoisotopic Mass: 371.1845063
• SMILES: N1(C(=O)CCn2c(ncc2)CC)C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: CCc1nccn1CCC(=O)N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H25N3O4/c1-2-19-21-7-10-22(19)9-6-20(25)23-8-5-15(16(24)12-23)14-3-4-17-18(11-14)27-13-26-17/h3-4,7,10-11,15-16,24H,2,5-6,8-9,12-13H2,1H3/t15-,16+/m0/s1
• InChIKey: RLRYRBAWPUMNAV-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-3-(2-ethyl-1H-imidazol-1-yl)propan-1-one
• IUPAC Traditional name: 1-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-3-(2-ethylimidazol-1-yl)propan-1-one
• Synonyms: (3S*,4S*)-4-(1,3-benzodioxol-5-yl)-1-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.4683485
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.1609758
• LogD (pH = 7.4): 0.95799077
• Log P: 1.1549308
• Molar Refractivity: 99.2137 cm^3
• Polarizability: 38.66511 Å^3
• Polar Surface Area: 76.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.39
• LOG S: -3.1
• Polar Surface Area: 76.82 Å^2
• Rotatable Bonds: 5