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

• ChemBase编号: 715380
• 分子式: C18H29N3O2S
• 平均质量: 351.50676
• 单一同位素质量: 351.19804818
• SMILES: N1(C(=O)OCC)CCN(C2CN(Cc3c(ccs3)C)CCC2)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)Cc1sccc1C
• InChI: InChI=1S/C18H29N3O2S/c1-3-23-18(22)21-10-8-20(9-11-21)16-5-4-7-19(13-16)14-17-15(2)6-12-24-17/h6,12,16H,3-5,7-11,13-14H2,1-2H3
• InChIKey: KMSHCJCRAFEJFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{1-[(3-methylthiophen-2-yl)methyl]piperidin-3-yl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{1-[(3-methylthiophen-2-yl)methyl]piperidin-3-yl}piperazine-1-carboxylate
• 别名: ethyl 4-{1-[(3-methyl-2-thienyl)methyl]-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): -0.5171339
• LogD (pH = 7.4): 0.7978084
• Log P: 2.8752675
• 摩尔折射率: 98.4556 cm^3
• 极化性: 38.177868 Å^3
• 极化表面积: 36.02 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: 3.82
• LOG S: -2.7
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 3