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

• ChemBase编号: 524369
• 分子式: C22H29N3O4S
• 平均质量: 431.54836
• 单一同位素质量: 431.18787742
• SMILES: c1(c(C(=O)NCC(O)C)ccc(n1)c1scc(c1)C)N1CCC(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)C1CCN(CC1)c1nc(ccc1C(=O)NCC(O)C)c1scc(c1)C
• InChI: InChI=1S/C22H29N3O4S/c1-4-29-22(28)16-7-9-25(10-8-16)20-17(21(27)23-12-15(3)26)5-6-18(24-20)19-11-14(2)13-30-19/h5-6,11,13,15-16,26H,4,7-10,12H2,1-3H3,(H,23,27)
• InChIKey: ZGILIXLURPDOEW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.094428
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.154035
• LogD (pH = 7.4): 3.1582675
• Log P: 3.1583219
• 摩尔折射率: 117.9243 cm^3
• 极化性: 45.70413 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: 4.03
• LOG S: -7.19
• 极化表面积: 91.76 Å^2
• 可自由旋转的化学键: 6