ethyl 4-(cyclopropylmethyl)-1-[2-(trifluoromethoxy)benzenesulfonyl]piperidine-4-carboxylate

• ChemBase编号: 724569
• 分子式: C19H24F3NO5S
• 平均质量: 435.4577696
• 单一同位素质量: 435.13272853
• SMILES: S(=O)(=O)(c1c(OC(F)(F)F)cccc1)N1CCC(C(=O)OCC)(CC2CC2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)S(=O)(=O)c1ccccc1OC(F)(F)F)CC1CC1
• InChI: InChI=1S/C19H24F3NO5S/c1-2-27-17(24)18(13-14-7-8-14)9-11-23(12-10-18)29(25,26)16-6-4-3-5-15(16)28-19(20,21)22/h3-6,14H,2,7-13H2,1H3
• InChIKey: IOUMYLXTSYBIOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(cyclopropylmethyl)-1-[2-(trifluoromethoxy)benzenesulfonyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-(cyclopropylmethyl)-1-[2-(trifluoromethoxy)benzenesulfonyl]piperidine-4-carboxylate
• 别名: ethyl 4-(cyclopropylmethyl)-1-{[2-(trifluoromethoxy)phenyl]sulfonyl}-4-piperidinecarboxylate

理论计算性质

Provided by Chembridge

• LOG S: -4.34
• 极化表面积: 72.91 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 0
• Log P: 4.21

JChem

• 摩尔折射率: 95.4286 cm^3
• 极化性: 38.97043 Å^3
• 极化表面积: 72.91 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.3019977
• LogD (pH = 7.4): 4.3019977
• Log P: 4.3019977