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

• ChemBase编号: 560432
• 分子式: C22H32N2O5S
• 平均质量: 436.56488
• 单一同位素质量: 436.20319313
• SMILES: S1(=O)(=O)CC(NC(=O)N2CCC(C(=O)OCC)(CC2)CCCc2ccccc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCN(CC1)C(=O)NC1CCS(=O)(=O)C1
• InChI: InChI=1S/C22H32N2O5S/c1-2-29-20(25)22(11-6-9-18-7-4-3-5-8-18)12-14-24(15-13-22)21(26)23-19-10-16-30(27,28)17-19/h3-5,7-8,19H,2,6,9-17H2,1H3,(H,23,26)
• InChIKey: JZANNGZNMYBRNR-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-(3-phenylpropyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[(1,1-dioxo-1λ^6-thiolan-3-yl)carbamoyl]-4-(3-phenylpropyl)piperidine-4-carboxylate
• 别名: ethyl 1-{[(1,1-dioxidotetrahydro-3-thienyl)amino]carbonyl}-4-(3-phenylpropyl)-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.774066
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6866145
• LogD (pH = 7.4): 1.6866149
• Log P: 1.6866149
• 摩尔折射率: 114.6823 cm^3
• 极化性: 45.582417 Å^3
• 极化表面积: 92.78 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: 5
• 质子供体: 1
• Log P: 2.22
• LOG S: -5.46
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 6