ethyl 3-[(3-methoxyphenyl)methyl]-1-phenylmethanesulfonylpiperidine-3-carboxylate

• ChemBase编号: 709358
• 分子式: C23H29NO5S
• 平均质量: 431.54506
• 单一同位素质量: 431.17664403
• SMILES: S(=O)(=O)(N1CC(C(=O)OCC)(Cc2cc(OC)ccc2)CCC1)Cc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)S(=O)(=O)Cc1ccccc1)Cc1cccc(c1)OC
• InChI: InChI=1S/C23H29NO5S/c1-3-29-22(25)23(16-20-11-7-12-21(15-20)28-2)13-8-14-24(18-23)30(26,27)17-19-9-5-4-6-10-19/h4-7,9-12,15H,3,8,13-14,16-18H2,1-2H3
• InChIKey: YOYRNRWBUXECIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(3-methoxyphenyl)methyl]-1-phenylmethanesulfonylpiperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(3-methoxyphenyl)methyl]-1-phenylmethanesulfonylpiperidine-3-carboxylate
• 别名: ethyl 1-(benzylsulfonyl)-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): 3.4972007
• LogD (pH = 7.4): 3.4972007
• Log P: 3.4972007
• 摩尔折射率: 116.0025 cm^3
• 极化性: 46.204906 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

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.75
• LOG S: -3.88
• 极化表面积: 72.91 Å^2
• 可自由旋转的化学键: 5