(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-[2-(1H-imidazol-2-yl)benzoyl]piperidin-3-ol

• ChemBase ID: 400448
• Molecular Formular: C22H21N3O4
• Molecular Mass: 391.41984
• Monoisotopic Mass: 391.15320617
• SMILES: N1(C(=O)c2c(c3ncc[nH]3)cccc2)C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)C(=O)c1ccccc1c1[nH]ccn1
• InChI: InChI=1S/C22H21N3O4/c26-18-12-25(10-7-15(18)14-5-6-19-20(11-14)29-13-28-19)22(27)17-4-2-1-3-16(17)21-23-8-9-24-21/h1-6,8-9,11,15,18,26H,7,10,12-13H2,(H,23,24)/t15-,18+/m0/s1
• InChIKey: VQHFFPSQPOSTPZ-MAUKXSAKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-[2-(1H-imidazol-2-yl)benzoyl]piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-[2-(1H-imidazol-2-yl)benzoyl]piperidin-3-ol
• Synonyms: (3S*,4S*)-4-(1,3-benzodioxol-5-yl)-1-[2-(1H-imidazol-2-yl)benzoyl]piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.351083
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5094104
• LogD (pH = 7.4): 2.0560732
• Log P: 2.0750113
• Molar Refractivity: 116.8232 cm^3
• Polarizability: 41.40451 Å^3
• Polar Surface Area: 87.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.88
• LOG S: -3.65
• Polar Surface Area: 87.68 Å^2
• Rotatable Bonds: 3