ethyl 1-[6-(4-methylthiophen-2-yl)-3-[(1,2-oxazol-3-ylmethyl)carbamoyl]pyridin-2-yl]piperidine-4-carboxylate

• ChemBase编号: 419177
• 分子式: C23H26N4O4S
• 平均质量: 454.54194
• 单一同位素质量: 454.16747633
• SMILES: c1(c(C(=O)NCc2nocc2)ccc(n1)c1scc(c1)C)N1CCC(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)C1CCN(CC1)c1nc(ccc1C(=O)NCc1nocc1)c1scc(c1)C
• InChI: InChI=1S/C23H26N4O4S/c1-3-30-23(29)16-6-9-27(10-7-16)21-18(22(28)24-13-17-8-11-31-26-17)4-5-19(25-21)20-12-15(2)14-32-20/h4-5,8,11-12,14,16H,3,6-7,9-10,13H2,1-2H3,(H,24,28)
• InChIKey: QOBYAXHAIHCQLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[6-(4-methylthiophen-2-yl)-3-[(1,2-oxazol-3-ylmethyl)carbamoyl]pyridin-2-yl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[6-(4-methylthiophen-2-yl)-3-[(1,2-oxazol-3-ylmethyl)carbamoyl]pyridin-2-yl]piperidine-4-carboxylate
• 别名: ethyl 1-[3-{[(3-isoxazolylmethyl)amino]carbonyl}-6-(4-methyl-2-thienyl)-2-pyridinyl]-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 13.872886
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5980642
• LogD (pH = 7.4): 3.6022851
• Log P: 3.6023393
• 摩尔折射率: 122.7456 cm^3
• 极化性: 46.99264 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: 4.23
• LOG S: -7.58
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 6