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

• ChemBase编号: 488154
• 分子式: C26H36N4O3S
• 平均质量: 484.65404
• 单一同位素质量: 484.25081203
• SMILES: c1(c(C(=O)NCCC2N(CCC2)C)ccc(n1)c1scc(c1)C)N1CCC(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)C1CCN(CC1)c1nc(ccc1C(=O)NCCC1CCCN1C)c1scc(c1)C
• InChI: InChI=1S/C26H36N4O3S/c1-4-33-26(32)19-10-14-30(15-11-19)24-21(7-8-22(28-24)23-16-18(2)17-34-23)25(31)27-12-9-20-6-5-13-29(20)3/h7-8,16-17,19-20H,4-6,9-15H2,1-3H3,(H,27,31)
• InChIKey: RXWNGQLXVQCJIB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.158601
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.64600015
• LogD (pH = 7.4): 2.076596
• Log P: 3.9760177
• 摩尔折射率: 137.3089 cm^3
• 极化性: 53.232834 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: 5.39
• LOG S: -7.43
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 7