ethyl 1-[3-(methylsulfanyl)propanoyl]-4-(oxan-2-ylmethyl)piperidine-4-carboxylate

• ChemBase编号: 587905
• 分子式: C18H31NO4S
• 平均质量: 357.50804
• 单一同位素质量: 357.19737948
• SMILES: N1(C(=O)CCSC)CCC(C(=O)OCC)(CC2OCCCC2)CC1
• Canonical SMILES: CSCCC(=O)N1CCC(CC1)(CC1CCCCO1)C(=O)OCC
• InChI: InChI=1S/C18H31NO4S/c1-3-22-17(21)18(14-15-6-4-5-12-23-15)8-10-19(11-9-18)16(20)7-13-24-2/h15H,3-14H2,1-2H3
• InChIKey: NADWVBUUDGIFOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[3-(methylsulfanyl)propanoyl]-4-(oxan-2-ylmethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[3-(methylsulfanyl)propanoyl]-4-(oxan-2-ylmethyl)piperidine-4-carboxylate
• 别名: ethyl 1-[3-(methylthio)propanoyl]-4-(tetrahydro-2H-pyran-2-ylmethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1681836
• LogD (pH = 7.4): 2.1681838
• Log P: 2.1681838
• 摩尔折射率: 96.8342 cm^3
• 极化性: 38.17266 Å^3
• 极化表面积: 55.84 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: 4
• 质子供体: 0
• Log P: 1.91
• LOG S: -3.45
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 5