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

• ChemBase编号: 690015
• 分子式: C23H33NO5S
• 平均质量: 435.57682
• 单一同位素质量: 435.20794416
• SMILES: S1(=O)(=O)CC(CC(=O)N2CCC(C(=O)OCC)(CC2)CCCc2ccccc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCN(CC1)C(=O)CC1CCS(=O)(=O)C1
• InChI: InChI=1S/C23H33NO5S/c1-2-29-22(26)23(11-6-9-19-7-4-3-5-8-19)12-14-24(15-13-23)21(25)17-20-10-16-30(27,28)18-20/h3-5,7-8,20H,2,6,9-18H2,1H3
• InChIKey: APILOFCZBILFKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[2-(1,1-dioxo-1λ^6-thiolan-3-yl)acetyl]-4-(3-phenylpropyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[2-(1,1-dioxo-1λ^6-thiolan-3-yl)acetyl]-4-(3-phenylpropyl)piperidine-4-carboxylate
• 别名: ethyl 1-[(1,1-dioxidotetrahydro-3-thienyl)acetyl]-4-(3-phenylpropyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1382499
• LogD (pH = 7.4): 2.1382504
• Log P: 2.1382504
• 摩尔折射率: 116.5602 cm^3
• 极化性: 46.269978 Å^3
• 极化表面积: 80.75 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.68
• LOG S: -3.87
• 极化表面积: 80.75 Å^2
• 可自由旋转的化学键: 7