ethyl 1-(ethanesulfonyl)-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate

• ChemBase编号: 402297
• 分子式: C18H27NO5S
• 平均质量: 369.47568
• 单一同位素质量: 369.16099397
• SMILES: S(=O)(=O)(N1CC(C(=O)OCC)(Cc2cc(OC)ccc2)CCC1)CC
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)S(=O)(=O)CC)Cc1cccc(c1)OC
• InChI: InChI=1S/C18H27NO5S/c1-4-24-17(20)18(13-15-8-6-9-16(12-15)23-3)10-7-11-19(14-18)25(21,22)5-2/h6,8-9,12H,4-5,7,10-11,13-14H2,1-3H3
• InChIKey: AYTAVXCIVCIGRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(ethanesulfonyl)-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-(ethanesulfonyl)-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate
• 别名: ethyl 1-(ethylsulfonyl)-3-(3-methoxybenzyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1295357
• LogD (pH = 7.4): 2.1295357
• Log P: 2.1295357
• 摩尔折射率: 96.1385 cm^3
• 极化性: 38.48262 Å^3
• 极化表面积: 72.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.53
• LOG S: -2.35
• 极化表面积: 72.91 Å^2
• 可自由旋转的化学键: 3