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

• ChemBase编号: 534361
• 分子式: C23H31N3O4S
• 平均质量: 445.57494
• 单一同位素质量: 445.20352749
• SMILES: c1(c(C(=O)NC(CO)(C)C)ccc(n1)c1scc(c1)C)N1CCC(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)C1CCN(CC1)c1nc(ccc1C(=O)NC(CO)(C)C)c1scc(c1)C
• InChI: InChI=1S/C23H31N3O4S/c1-5-30-22(29)16-8-10-26(11-9-16)20-17(21(28)25-23(3,4)14-27)6-7-18(24-20)19-12-15(2)13-31-19/h6-7,12-13,16,27H,5,8-11,14H2,1-4H3,(H,25,28)
• InChIKey: HNMJNKWETKQXTH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.212497
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.4346304
• LogD (pH = 7.4): 3.4388444
• Log P: 3.4388986
• 摩尔折射率: 122.5625 cm^3
• 极化性: 47.541813 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: 4.43
• LOG S: -7.21
• 极化表面积: 91.76 Å^2
• 可自由旋转的化学键: 6