ethyl 1-[6-(1-benzothiophen-2-yl)-3-(4-carbamoylpiperidine-1-carbonyl)pyridin-2-yl]piperidine-3-carboxylate

• ChemBase编号: 445185
• 分子式: C28H32N4O4S
• 平均质量: 520.64308
• 单一同位素质量: 520.21442652
• SMILES: c1(c(C(=O)N2CCC(C(=O)N)CC2)ccc(n1)c1sc2c(c1)cccc2)N1CC(C(=O)OCC)CCC1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)c1nc(ccc1C(=O)N1CCC(CC1)C(=O)N)c1cc2c(s1)cccc2
• InChI: InChI=1S/C28H32N4O4S/c1-2-36-28(35)20-7-5-13-32(17-20)26-21(27(34)31-14-11-18(12-15-31)25(29)33)9-10-22(30-26)24-16-19-6-3-4-8-23(19)37-24/h3-4,6,8-10,16,18,20H,2,5,7,11-15,17H2,1H3,(H2,29,33)
• InChIKey: CLPPTOCVJKTDOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[6-(1-benzothiophen-2-yl)-3-(4-carbamoylpiperidine-1-carbonyl)pyridin-2-yl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-[6-(1-benzothiophen-2-yl)-3-(4-carbamoylpiperidine-1-carbonyl)pyridin-2-yl]piperidine-3-carboxylate
• 别名: ethyl 1-[3-{[4-(aminocarbonyl)-1-piperidinyl]carbonyl}-6-(1-benzothien-2-yl)-2-pyridinyl]-3-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 15.666352
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.656815
• LogD (pH = 7.4): 3.6597247
• Log P: 3.659762
• 摩尔折射率: 143.3531 cm^3
• 极化性: 56.829124 Å^3
• 极化表面积: 105.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.9
• LOG S: -6.81
• 极化表面积: 105.83 Å^2
• 可自由旋转的化学键: 5