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

• ChemBase编号: 392692
• 分子式: C19H21N3O2S
• 平均质量: 355.45394
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(2-methyl-1H-1,3-benzodiazole-5-carbonyl)-4-(3-methylthiophen-2-yl)piperidin-3-ol
• IUPAC传统名: (3S,4R)-1-(2-methyl-1H-1,3-benzodiazole-5-carbonyl)-4-(3-methylthiophen-2-yl)piperidin-3-ol
• 别名: (3S*,4R*)-1-[(2-methyl-1H-benzimidazol-5-yl)carbonyl]-4-(3-methyl-2-thienyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 12.199896
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0996518
• LogD (pH = 7.4): 2.375963
• Log P: 2.3811033
• 摩尔折射率: 98.3374 cm^3
• 极化性: 38.33929 Å^3
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.64
• LOG S: -4.04
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 2