1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethan-1-one

• ChemBase编号: 851310
• 分子式: C19H25N3O2S
• 平均质量: 359.4857
• 单一同位素质量: 359.16674806
• SMILES: c1([C@H]2[C@@H](CN(C(=O)CN(Cc3cnccc3)C)CC2)O)c(ccs1)C
• Canonical SMILES: CN(CC(=O)N1CC[C@H]([C@@H](C1)O)c1sccc1C)Cc1cccnc1
• InChI: InChI=1S/C19H25N3O2S/c1-14-6-9-25-19(14)16-5-8-22(12-17(16)23)18(24)13-21(2)11-15-4-3-7-20-10-15/h3-4,6-7,9-10,16-17,23H,5,8,11-13H2,1-2H3/t16-,17-/m1/s1
• InChIKey: XLUADQVVQJRQLZ-IAGOWNOFSA-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-[methyl(pyridin-3-ylmethyl)amino]ethan-1-one
• IUPAC传统名: 1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone
• 别名: (3S*,4R*)-1-{[methyl(pyridin-3-ylmethyl)amino]acetyl}-4-(3-methyl-2-thienyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.362244
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.25845495
• LogD (pH = 7.4): 1.4309093
• Log P: 1.515905
• 摩尔折射率: 100.2004 cm^3
• 极化性: 38.632694 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.79
• LOG S: -2.05
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5