ethyl 4-{1-[2-(methylsulfanyl)benzoyl]piperidin-3-yl}piperazine-1-carboxylate

• ChemBase编号: 438232
• 分子式: C20H29N3O3S
• 平均质量: 391.52756
• 单一同位素质量: 391.1929628
• SMILES: C(=O)(N1CC(N2CCN(C(=O)OCC)CC2)CCC1)c1c(SC)cccc1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)C(=O)c1ccccc1SC
• InChI: InChI=1S/C20H29N3O3S/c1-3-26-20(25)22-13-11-21(12-14-22)16-7-6-10-23(15-16)19(24)17-8-4-5-9-18(17)27-2/h4-5,8-9,16H,3,6-7,10-15H2,1-2H3
• InChIKey: FLKNJTIDGZBRER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{1-[2-(methylsulfanyl)benzoyl]piperidin-3-yl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{1-[2-(methylsulfanyl)benzoyl]piperidin-3-yl}piperazine-1-carboxylate
• 别名: ethyl 4-{1-[2-(methylthio)benzoyl]-3-piperidinyl}-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3680373
• LogD (pH = 7.4): 2.379041
• Log P: 2.4337773
• 摩尔折射率: 109.6125 cm^3
• 极化性: 42.126274 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.14
• LOG S: -3.66
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 2