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

• ChemBase编号: 762488
• 分子式: C22H30FNO4S
• 平均质量: 423.5413032
• 单一同位素质量: 423.18795767
• SMILES: S(=O)(=O)(C1(CC(=O)OCC)CCN(CC1)CC1CC=CCC1)c1ccc(cc1)F
• Canonical SMILES: CCOC(=O)CC1(CCN(CC1)CC1CCC=CC1)S(=O)(=O)c1ccc(cc1)F
• InChI: InChI=1S/C22H30FNO4S/c1-2-28-21(25)16-22(29(26,27)20-10-8-19(23)9-11-20)12-14-24(15-13-22)17-18-6-4-3-5-7-18/h3-4,8-11,18H,2,5-7,12-17H2,1H3
• InChIKey: GXURHFUZUZWSSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[1-(cyclohex-3-en-1-ylmethyl)-4-(4-fluorobenzenesulfonyl)piperidin-4-yl]acetate
• IUPAC传统名: ethyl 2-[1-(cyclohex-3-en-1-ylmethyl)-4-(4-fluorobenzenesulfonyl)piperidin-4-yl]acetate
• 别名: ethyl {1-(3-cyclohexen-1-ylmethyl)-4-[(4-fluorophenyl)sulfonyl]-4-piperidinyl}acetate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.008489
• LogD (pH = 7.4): 2.7498624
• Log P: 3.3334584
• 摩尔折射率: 112.533 cm^3
• 极化性: 44.20333 Å^3
• 极化表面积: 63.68 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: 5
• 质子供体: 0
• Log P: 3.77
• LOG S: -3.3
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 6