ethyl 1-[6-(1-benzothiophen-3-yl)-3-{[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]carbamoyl}pyridin-2-yl]piperidine-3-carboxylate

• ChemBase编号: 845618
• 分子式: C26H27N5O4S
• 平均质量: 505.58868
• 单一同位素质量: 505.17837537
• SMILES: c1(nc(c2csc3c2cccc3)ccc1C(=O)NCc1nonc1C)N1CC(C(=O)OCC)CCC1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)c1nc(ccc1C(=O)NCc1nonc1C)c1csc2c1cccc2
• InChI: InChI=1S/C26H27N5O4S/c1-3-34-26(33)17-7-6-12-31(14-17)24-19(25(32)27-13-22-16(2)29-35-30-22)10-11-21(28-24)20-15-36-23-9-5-4-8-18(20)23/h4-5,8-11,15,17H,3,6-7,12-14H2,1-2H3,(H,27,32)
• InChIKey: JCOKCUIEWIGOFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[6-(1-benzothiophen-3-yl)-3-{[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]carbamoyl}pyridin-2-yl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-[6-(1-benzothiophen-3-yl)-3-{[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]carbamoyl}pyridin-2-yl]piperidine-3-carboxylate
• 别名: ethyl 1-[6-(1-benzothien-3-yl)-3-({[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}carbonyl)-2-pyridinyl]-3-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 13.815446
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.685137
• LogD (pH = 7.4): 3.69919
• Log P: 3.6993723
• 摩尔折射率: 137.5207 cm^3
• 极化性: 53.611042 Å^3
• 极化表面积: 110.45 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: 7
• 质子供体: 1
• Log P: 5.99
• LOG S: -8.06
• 极化表面积: 110.45 Å^2
• 可自由旋转的化学键: 6