ethyl 1-{3-[4-(4-ethylpiperazin-1-yl)piperidine-1-carbonyl]-6-(thiophen-2-yl)pyridin-2-yl}piperidine-3-carboxylate

• ChemBase编号: 832143
• 分子式: C29H41N5O3S
• 平均质量: 539.73254
• 单一同位素质量: 539.2930112
• SMILES: c1(c(C(=O)N2CCC(N3CCN(CC3)CC)CC2)ccc(n1)c1sccc1)N1CC(C(=O)OCC)CCC1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)c1nc(ccc1C(=O)N1CCC(CC1)N1CCN(CC1)CC)c1cccs1
• InChI: InChI=1S/C29H41N5O3S/c1-3-31-16-18-32(19-17-31)23-11-14-33(15-12-23)28(35)24-9-10-25(26-8-6-20-38-26)30-27(24)34-13-5-7-22(21-34)29(36)37-4-2/h6,8-10,20,22-23H,3-5,7,11-19,21H2,1-2H3
• InChIKey: GVFAEQQUZHXDPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{3-[4-(4-ethylpiperazin-1-yl)piperidine-1-carbonyl]-6-(thiophen-2-yl)pyridin-2-yl}piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-{3-[4-(4-ethylpiperazin-1-yl)piperidine-1-carbonyl]-6-(thiophen-2-yl)pyridin-2-yl}piperidine-3-carboxylate
• 别名: ethyl 1-[3-{[4-(4-ethyl-1-piperazinyl)-1-piperidinyl]carbonyl}-6-(2-thienyl)-2-pyridinyl]-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.47788197
• LogD (pH = 7.4): 2.1791654
• Log P: 3.5287447
• 摩尔折射率: 153.1645 cm^3
• 极化性: 59.63911 Å^3
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.33
• LOG S: -5.02
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 5