1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-2-(2H-indazol-2-yl)ethan-1-one

• ChemBase编号: 713269
• 分子式: C19H21N3O2S
• 平均质量: 355.45394
• 单一同位素质量: 355.13544793
• SMILES: n1(nc2c(c1)cccc2)CC(=O)N1C[C@H]([C@H](c2c(ccs2)C)CC1)O
• Canonical SMILES: O=C(N1CC[C@H]([C@@H](C1)O)c1sccc1C)Cn1cc2c(n1)cccc2
• InChI: InChI=1S/C19H21N3O2S/c1-13-7-9-25-19(13)15-6-8-21(11-17(15)23)18(24)12-22-10-14-4-2-3-5-16(14)20-22/h2-5,7,9-10,15,17,23H,6,8,11-12H2,1H3/t15-,17-/m1/s1
• InChIKey: CXGGWJZUOHMSED-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-2-(2H-indazol-2-yl)ethan-1-one
• IUPAC传统名: 1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-2-(indazol-2-yl)ethanone
• 别名: (3S*,4R*)-1-(2H-indazol-2-ylacetyl)-4-(3-methyl-2-thienyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.362227
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5953526
• LogD (pH = 7.4): 2.5953677
• Log P: 2.595368
• 摩尔折射率: 108.7962 cm^3
• 极化性: 38.634445 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.86
• LOG S: -4.24
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 3