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

• ChemBase编号: 575387
• 分子式: C26H36N4O3S
• 平均质量: 484.65404
• 单一同位素质量: 484.25081203
• SMILES: c1(c(C(=O)NCC2N(CCC2)CC)ccc(n1)c1scc(c1)C)N1CCC(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)C1CCN(CC1)c1nc(ccc1C(=O)NCC1CCCN1CC)c1scc(c1)C
• InChI: InChI=1S/C26H36N4O3S/c1-4-29-12-6-7-20(29)16-27-25(31)21-8-9-22(23-15-18(3)17-34-23)28-24(21)30-13-10-19(11-14-30)26(32)33-5-2/h8-9,15,17,19-20H,4-7,10-14,16H2,1-3H3,(H,27,31)
• InChIKey: RKOXLZUFPISXEZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.137807
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3854802
• LogD (pH = 7.4): 3.1371815
• Log P: 4.272866
• 摩尔折射率: 137.1921 cm^3
• 极化性: 53.232826 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 5.72
• LOG S: -7.27
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 6