ethyl 1-(3-{[(1-hydroxycyclohexyl)methyl]carbamoyl}-6-(4-methylthiophen-2-yl)pyridin-2-yl)piperidine-4-carboxylate

• ChemBase编号: 700140
• 分子式: C26H35N3O4S
• 平均质量: 485.6388
• 单一同位素质量: 485.23482762
• SMILES: c1(c(C(=O)NCC2(O)CCCCC2)ccc(n1)c1scc(c1)C)N1CCC(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)C1CCN(CC1)c1nc(ccc1C(=O)NCC1(O)CCCCC1)c1scc(c1)C
• InChI: InChI=1S/C26H35N3O4S/c1-3-33-25(31)19-9-13-29(14-10-19)23-20(7-8-21(28-23)22-15-18(2)16-34-22)24(30)27-17-26(32)11-5-4-6-12-26/h7-8,15-16,19,32H,3-6,9-14,17H2,1-2H3,(H,27,30)
• InChIKey: POFNYJVUGCKFEO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.937476
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.4605
• LogD (pH = 7.4): 4.4647317
• Log P: 4.464786
• 摩尔折射率: 134.4093 cm^3
• 极化性: 52.333492 Å^3
• 极化表面积: 91.76 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: 5
• 质子供体: 2
• Log P: 5.74
• LOG S: -8.65
• 极化表面积: 91.76 Å^2
• 可自由旋转的化学键: 6