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

• ChemBase编号: 379416
• 分子式: C20H31N3O3S
• 平均质量: 393.54344
• 单一同位素质量: 393.20861287
• SMILES: N1(C(=O)CCCc2sccc2)CC(N2CCN(C(=O)OCC)CC2)CCC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)C(=O)CCCc1cccs1
• InChI: InChI=1S/C20H31N3O3S/c1-2-26-20(25)22-13-11-21(12-14-22)17-6-4-10-23(16-17)19(24)9-3-7-18-8-5-15-27-18/h5,8,15,17H,2-4,6-7,9-14,16H2,1H3
• InChIKey: VMHOJYKLPOMKPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{1-[4-(thiophen-2-yl)butanoyl]piperidin-3-yl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{1-[4-(thiophen-2-yl)butanoyl]piperidin-3-yl}piperazine-1-carboxylate
• 别名: ethyl 4-{1-[4-(2-thienyl)butanoyl]-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): 1.3541979
• LogD (pH = 7.4): 2.5071237
• Log P: 2.5877445
• 摩尔折射率: 107.1509 cm^3
• 极化性: 41.647354 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.9
• LOG S: -3.77
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5