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

• ChemBase ID: 392692
• Molecular Formular: C19H21N3O2S
• Molecular Mass: 355.45394
• Monoisotopic Mass: 355.13544793
• SMILES: N1(C(=O)c2cc3nc([nH]c3cc2)C)C[C@H]([C@H](c2c(ccs2)C)CC1)O
• Canonical SMILES: Cc1nc2c([nH]1)ccc(c2)C(=O)N1CC[C@H]([C@@H](C1)O)c1sccc1C
• InChI: InChI=1S/C19H21N3O2S/c1-11-6-8-25-18(11)14-5-7-22(10-17(14)23)19(24)13-3-4-15-16(9-13)21-12(2)20-15/h3-4,6,8-9,14,17,23H,5,7,10H2,1-2H3,(H,20,21)/t14-,17-/m1/s1
• InChIKey: YBHQPAUSOUZLLS-RHSMWYFYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.199896
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0996518
• LogD (pH = 7.4): 2.375963
• Log P: 2.3811033
• Molar Refractivity: 98.3374 cm^3
• Polarizability: 38.33929 Å^3
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.64
• LOG S: -4.04
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 2