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

• ChemBase编号: 367965
• 分子式: C16H19N3O2S
• 平均质量: 317.40596
• 单一同位素质量: 317.11979786
• SMILES: N1(C(=O)c2ncc(nc2)C)C[C@H]([C@H](c2c(ccs2)C)CC1)O
• Canonical SMILES: Cc1ncc(nc1)C(=O)N1CC[C@H]([C@@H](C1)O)c1sccc1C
• InChI: InChI=1S/C16H19N3O2S/c1-10-4-6-22-15(10)12-3-5-19(9-14(12)20)16(21)13-8-17-11(2)7-18-13/h4,6-8,12,14,20H,3,5,9H2,1-2H3/t12-,14-/m1/s1
• InChIKey: OPBJNKUGULIZDK-TZMCWYRMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.361615
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0536546
• LogD (pH = 7.4): 1.0536559
• Log P: 1.053656
• 摩尔折射率: 84.8919 cm^3
• 极化性: 32.283333 Å^3
• 极化表面积: 66.32 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: 4
• 质子供体: 1
• Log P: 0.83
• LOG S: -2.23
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 2