ethyl 2-(1-{[3-(methylsulfanyl)phenyl]carbamoyl}piperidin-2-yl)acetate

• ChemBase编号: 336434
• 分子式: C17H24N2O3S
• 平均质量: 336.44906
• 单一同位素质量: 336.15076364
• SMILES: C(=O)(N1C(CC(=O)OCC)CCCC1)Nc1cc(SC)ccc1
• Canonical SMILES: CCOC(=O)CC1CCCCN1C(=O)Nc1cccc(c1)SC
• InChI: InChI=1S/C17H24N2O3S/c1-3-22-16(20)12-14-8-4-5-10-19(14)17(21)18-13-7-6-9-15(11-13)23-2/h6-7,9,11,14H,3-5,8,10,12H2,1-2H3,(H,18,21)
• InChIKey: MLLOTAZHYACEPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(1-{[3-(methylsulfanyl)phenyl]carbamoyl}piperidin-2-yl)acetate
• IUPAC传统名: ethyl 2-(1-{[3-(methylsulfanyl)phenyl]carbamoyl}piperidin-2-yl)acetate
• 别名: ethyl [1-({[3-(methylthio)phenyl]amino}carbonyl)-2-piperidinyl]acetate

理论计算性质

JChem

• Acid pKa: 13.17277
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0808113
• LogD (pH = 7.4): 3.0808105
• Log P: 3.0808113
• 摩尔折射率: 94.2639 cm^3
• 极化性: 36.004154 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.81
• LOG S: -4.05
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6