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

• ChemBase编号: 786065
• 分子式: C18H22N2O2S
• 平均质量: 330.44448
• 单一同位素质量: 330.14019895
• SMILES: c1([C@H]2[C@@H](CN(C(=O)CCc3cnccc3)CC2)O)c(ccs1)C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1sccc1C)C(=O)CCc1cccnc1
• InChI: InChI=1S/C18H22N2O2S/c1-13-7-10-23-18(13)15-6-9-20(12-16(15)21)17(22)5-4-14-3-2-8-19-11-14/h2-3,7-8,10-11,15-16,21H,4-6,9,12H2,1H3/t15-,16-/m1/s1
• InChIKey: XHHAEXYGTODIRA-HZPDHXFCSA-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-(pyridin-3-yl)propan-1-one
• IUPAC传统名: 1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-3-(pyridin-3-yl)propan-1-one
• 别名: (3S*,4R*)-4-(3-methyl-2-thienyl)-1-(3-pyridin-3-ylpropanoyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.362312
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0869303
• LogD (pH = 7.4): 2.1775198
• Log P: 2.1788418
• 摩尔折射率: 91.4817 cm^3
• 极化性: 35.26743 Å^3
• 极化表面积: 53.43 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: 1.35
• LOG S: -1.46
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 4