ethyl 1-[(1,1-dioxo-1λ6-thiolan-3-yl)carbamoyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate

• ChemBase编号: 538153
• 分子式: C21H30N2O6S
• 平均质量: 438.5377
• 单一同位素质量: 438.18245769
• SMILES: S1(=O)(=O)CC(NC(=O)N2CCC(C(=O)OCC)(CC2)CCOc2ccccc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCOc2ccccc2)CCN(CC1)C(=O)NC1CCS(=O)(=O)C1
• InChI: InChI=1S/C21H30N2O6S/c1-2-28-19(24)21(11-14-29-18-6-4-3-5-7-18)9-12-23(13-10-21)20(25)22-17-8-15-30(26,27)16-17/h3-7,17H,2,8-16H2,1H3,(H,22,25)
• InChIKey: LNDUJFDXOAOCOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(1,1-dioxo-1λ^6-thiolan-3-yl)carbamoyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[(1,1-dioxo-1λ^6-thiolan-3-yl)carbamoyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate
• 别名: ethyl 1-{[(1,1-dioxidotetrahydro-3-thienyl)amino]carbonyl}-4-(2-phenoxyethyl)-4-piperidinecarboxylate

理论计算性质

Provided by Chembridge

• 极化表面积: 102.01 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1
• Log P: 1.52
• LOG S: -4.22

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 14.545698
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.56114626
• LogD (pH = 7.4): 0.56114656
• Log P: 0.56114656
• 摩尔折射率: 111.5739 cm^3
• 极化性: 44.53224 Å^3
• 极化表面积: 102.01 Å^2