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

• ChemBase ID: 841732
• Molecular Formular: C18H21N3O4
• Molecular Mass: 343.37704
• Monoisotopic Mass: 343.15320617
• SMILES: N1(C(=O)CCn2cncc2)C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)C(=O)CCn1cncc1
• InChI: InChI=1S/C18H21N3O4/c22-15-10-21(18(23)4-6-20-8-5-19-11-20)7-3-14(15)13-1-2-16-17(9-13)25-12-24-16/h1-2,5,8-9,11,14-15,22H,3-4,6-7,10,12H2/t14-,15+/m0/s1
• InChIKey: KPXGDOZZJQZWEH-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-3-(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-(imidazol-1-yl)propan-1-one
• Synonyms: (3S*,4S*)-4-(1,3-benzodioxol-5-yl)-1-[3-(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): -0.201121
• LogD (pH = 7.4): 0.26311186
• Log P: 0.3313302
• Molar Refractivity: 90.1461 cm^3
• Polarizability: 35.072258 Å^3
• Polar Surface Area: 76.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.64
• LOG S: -2.25
• Polar Surface Area: 76.82 Å^2
• Rotatable Bonds: 4