1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-3-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 794898
• 分子式: C17H26N2O2S
• 平均质量: 322.46554
• 单一同位素质量: 322.17149908
• SMILES: c1([C@H]2[C@@H](CN(C(=O)CCN3CCCC3)CC2)O)c(ccs1)C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1sccc1C)C(=O)CCN1CCCC1
• InChI: InChI=1S/C17H26N2O2S/c1-13-6-11-22-17(13)14-4-10-19(12-15(14)20)16(21)5-9-18-7-2-3-8-18/h6,11,14-15,20H,2-5,7-10,12H2,1H3/t14-,15-/m1/s1
• InChIKey: XQWLXXNKBJUAQA-HUUCEWRRSA-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]-3-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-3-(pyrrolidin-1-yl)propan-1-one
• 别名: (3S*,4R*)-4-(3-methyl-2-thienyl)-1-(3-pyrrolidin-1-ylpropanoyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.362316
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7163687
• LogD (pH = 7.4): -0.3835201
• Log P: 1.6519146
• 摩尔折射率: 89.9851 cm^3
• 极化性: 34.7395 Å^3
• 极化表面积: 43.78 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: 2.21
• LOG S: -3.44
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4