(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(2-methyl-1H-1,3-benzodiazole-5-carbonyl)piperidin-3-ol

• ChemBase ID: 481198
• Molecular Formular: C21H21N3O4
• Molecular Mass: 379.40914
• Monoisotopic Mass: 379.15320617
• SMILES: N1(C(=O)c2cc3nc([nH]c3cc2)C)C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)C(=O)c1ccc2c(c1)nc([nH]2)C
• InChI: InChI=1S/C21H21N3O4/c1-12-22-16-4-2-14(8-17(16)23-12)21(26)24-7-6-15(18(25)10-24)13-3-5-19-20(9-13)28-11-27-19/h2-5,8-9,15,18,25H,6-7,10-11H2,1H3,(H,22,23)/t15-,18+/m0/s1
• InChIKey: YTYROLHESOUDGP-MAUKXSAKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.200544
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2965822
• LogD (pH = 7.4): 1.5728937
• Log P: 1.5780339
• Molar Refractivity: 102.118 cm^3
• Polarizability: 40.397827 Å^3
• Polar Surface Area: 87.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.88
• LOG S: -3.57
• Polar Surface Area: 87.68 Å^2
• Rotatable Bonds: 2