ethyl 4-[1-(thiophen-3-ylmethyl)piperidin-3-yl]piperazine-1-carboxylate

• ChemBase编号: 370650
• 分子式: C17H27N3O2S
• 平均质量: 337.48018
• 单一同位素质量: 337.18239812
• SMILES: N1(C(=O)OCC)CCN(C2CN(Cc3cscc3)CCC2)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)Cc1cscc1
• InChI: InChI=1S/C17H27N3O2S/c1-2-22-17(21)20-9-7-19(8-10-20)16-4-3-6-18(13-16)12-15-5-11-23-14-15/h5,11,14,16H,2-4,6-10,12-13H2,1H3
• InChIKey: NLNCDIWASDPIAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[1-(thiophen-3-ylmethyl)piperidin-3-yl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[1-(thiophen-3-ylmethyl)piperidin-3-yl]piperazine-1-carboxylate
• 别名: ethyl 4-[1-(3-thienylmethyl)-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): -0.9269511
• LogD (pH = 7.4): 0.7338083
• Log P: 2.2294066
• 摩尔折射率: 93.6303 cm^3
• 极化性: 36.419502 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: 3.37
• LOG S: -2.31
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 3