ethyl 2-[4-(4-fluorobenzenesulfonyl)-1-(pyridin-3-ylmethyl)piperidin-4-yl]acetate

• ChemBase编号: 731607
• 分子式: C21H25FN2O4S
• 平均质量: 420.4976032
• 单一同位素质量: 420.15190651
• SMILES: S(=O)(=O)(C1(CC(=O)OCC)CCN(Cc2cnccc2)CC1)c1ccc(cc1)F
• Canonical SMILES: CCOC(=O)CC1(CCN(CC1)Cc1cccnc1)S(=O)(=O)c1ccc(cc1)F
• InChI: InChI=1S/C21H25FN2O4S/c1-2-28-20(25)14-21(29(26,27)19-7-5-18(22)6-8-19)9-12-24(13-10-21)16-17-4-3-11-23-15-17/h3-8,11,15H,2,9-10,12-14,16H2,1H3
• InChIKey: APTKTFCODXFEFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[4-(4-fluorobenzenesulfonyl)-1-(pyridin-3-ylmethyl)piperidin-4-yl]acetate
• IUPAC传统名: ethyl 2-[4-(4-fluorobenzenesulfonyl)-1-(pyridin-3-ylmethyl)piperidin-4-yl]acetate
• 别名: ethyl [4-[(4-fluorophenyl)sulfonyl]-1-(3-pyridinylmethyl)-4-piperidinyl]acetate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3709742
• LogD (pH = 7.4): 2.0654619
• Log P: 2.0878975
• 摩尔折射率: 108.1271 cm^3
• 极化性: 42.834152 Å^3
• 极化表面积: 76.57 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.07
• LOG S: -2.0
• 极化表面积: 76.57 Å^2
• 可自由旋转的化学键: 6