ethyl 1-[6-(1-benzothiophen-3-yl)-3-[(1,2-oxazol-3-ylmethyl)carbamoyl]pyridin-2-yl]piperidine-3-carboxylate

• ChemBase编号: 674306
• 分子式: C26H26N4O4S
• 平均质量: 490.57404
• 单一同位素质量: 490.16747633
• SMILES: c1(nc(c2csc3c2cccc3)ccc1C(=O)NCc1nocc1)N1CC(C(=O)OCC)CCC1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)c1nc(ccc1C(=O)NCc1nocc1)c1csc2c1cccc2
• InChI: InChI=1S/C26H26N4O4S/c1-2-33-26(32)17-6-5-12-30(15-17)24-20(25(31)27-14-18-11-13-34-29-18)9-10-22(28-24)21-16-35-23-8-4-3-7-19(21)23/h3-4,7-11,13,16-17H,2,5-6,12,14-15H2,1H3,(H,27,31)
• InChIKey: IHIFVKQTOQMOPP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.910766
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.3294663
• LogD (pH = 7.4): 4.3435197
• Log P: 4.3437023
• 摩尔折射率: 134.0006 cm^3
• 极化性: 52.710587 Å^3
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 5.5
• LOG S: -8.89
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 6