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

• ChemBase编号: 474277
• 分子式: C18H33NO3S
• 平均质量: 343.52452
• 单一同位素质量: 343.21811492
• SMILES: C1(C(=O)OCC)(CC2OCCCC2)CCN(CC1)CCCSC
• Canonical SMILES: CSCCCN1CCC(CC1)(CC1CCCCO1)C(=O)OCC
• InChI: InChI=1S/C18H33NO3S/c1-3-21-17(20)18(15-16-7-4-5-13-22-16)8-11-19(12-9-18)10-6-14-23-2/h16H,3-15H2,1-2H3
• InChIKey: VOPOZGXGGXWOHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[3-(methylsulfanyl)propyl]-4-(oxan-2-ylmethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[3-(methylsulfanyl)propyl]-4-(oxan-2-ylmethyl)piperidine-4-carboxylate
• 别名: ethyl 1-[3-(methylthio)propyl]-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): -0.17453088
• LogD (pH = 7.4): 1.512098
• Log P: 2.8913825
• 摩尔折射率: 97.3191 cm^3
• 极化性: 38.467964 Å^3
• 极化表面积: 38.77 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: 4
• 质子供体: 0
• Log P: 3.0
• LOG S: -3.02
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 6