ethyl 4-{1-[(5-chlorothiophen-2-yl)methyl]piperidin-3-yl}piperazine-1-carboxylate

• ChemBase编号: 372487
• 分子式: C17H26ClN3O2S
• 平均质量: 371.92524
• 单一同位素质量: 371.14342577
• SMILES: N1(C(=O)OCC)CCN(C2CN(Cc3sc(cc3)Cl)CCC2)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)Cc1ccc(s1)Cl
• InChI: InChI=1S/C17H26ClN3O2S/c1-2-23-17(22)21-10-8-20(9-11-21)14-4-3-7-19(12-14)13-15-5-6-16(18)24-15/h5-6,14H,2-4,7-13H2,1H3
• InChIKey: SPCMEHRYTKNPFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{1-[(5-chlorothiophen-2-yl)methyl]piperidin-3-yl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{1-[(5-chlorothiophen-2-yl)methyl]piperidin-3-yl}piperazine-1-carboxylate
• 别名: ethyl 4-{1-[(5-chloro-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): 0.55902225
• LogD (pH = 7.4): 2.3385947
• Log P: 3.1318867
• 摩尔折射率: 97.3791 cm^3
• 极化性: 38.37392 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: 4.12
• LOG S: -3.13
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 3