ethyl 4-(oxan-2-ylmethyl)-1-phenylmethanesulfonylpiperidine-4-carboxylate

• ChemBase编号: 496488
• 分子式: C21H31NO5S
• 平均质量: 409.53954
• 单一同位素质量: 409.1922941
• SMILES: S(=O)(=O)(N1CCC(C(=O)OCC)(CC2OCCCC2)CC1)Cc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)S(=O)(=O)Cc1ccccc1)CC1CCCCO1
• InChI: InChI=1S/C21H31NO5S/c1-2-26-20(23)21(16-19-10-6-7-15-27-19)11-13-22(14-12-21)28(24,25)17-18-8-4-3-5-9-18/h3-5,8-9,19H,2,6-7,10-17H2,1H3
• InChIKey: MWVWESPNRQUDKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(oxan-2-ylmethyl)-1-phenylmethanesulfonylpiperidine-4-carboxylate
• IUPAC传统名: ethyl 4-(oxan-2-ylmethyl)-1-phenylmethanesulfonylpiperidine-4-carboxylate
• 别名: ethyl 1-(benzylsulfonyl)-4-(tetrahydro-2H-pyran-2-ylmethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4817417
• LogD (pH = 7.4): 2.4817417
• Log P: 2.4817417
• 摩尔折射率: 108.0904 cm^3
• 极化性: 43.282837 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: 3.03
• LOG S: -4.29
• 极化表面积: 72.91 Å^2
• 可自由旋转的化学键: 5