1-(azepan-1-yl)-4-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]butane-1,4-dione

• ChemBase编号: 834758
• 分子式: C20H30N2O3S
• 平均质量: 378.5288
• 单一同位素质量: 378.19771383
• SMILES: c1([C@H]2[C@@H](CN(C(=O)CCC(=O)N3CCCCCC3)CC2)O)c(ccs1)C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1sccc1C)C(=O)CCC(=O)N1CCCCCC1
• InChI: InChI=1S/C20H30N2O3S/c1-15-9-13-26-20(15)16-8-12-22(14-17(16)23)19(25)7-6-18(24)21-10-4-2-3-5-11-21/h9,13,16-17,23H,2-8,10-12,14H2,1H3/t16-,17-/m1/s1
• InChIKey: DQWJRQKYIYJHPQ-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 1-(azepan-1-yl)-4-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]butane-1,4-dione
• IUPAC传统名: 1-(azepan-1-yl)-4-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]butane-1,4-dione
• 别名: (3S*,4R*)-1-(4-azepan-1-yl-4-oxobutanoyl)-4-(3-methyl-2-thienyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.362311
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8778127
• LogD (pH = 7.4): 1.8778129
• Log P: 1.877813
• 摩尔折射率: 103.5676 cm^3
• 极化性: 39.96527 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.47
• LOG S: -4.07
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4