ethyl 1-{4-[(2-methylpyridin-3-yl)oxy]piperidine-4-amido}cyclobutane-1-carboxylate

• ChemBase编号: 408578
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: C(=O)(C1(Oc2c(nccc2)C)CCNCC1)NC1(C(=O)OCC)CCC1
• Canonical SMILES: CCOC(=O)C1(CCC1)NC(=O)C1(CCNCC1)Oc1cccnc1C
• InChI: InChI=1S/C19H27N3O4/c1-3-25-17(24)18(7-5-8-18)22-16(23)19(9-12-20-13-10-19)26-15-6-4-11-21-14(15)2/h4,6,11,20H,3,5,7-10,12-13H2,1-2H3,(H,22,23)
• InChIKey: TVPPFTQFNLEWQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{4-[(2-methylpyridin-3-yl)oxy]piperidine-4-amido}cyclobutane-1-carboxylate
• IUPAC传统名: ethyl 1-{4-[(2-methylpyridin-3-yl)oxy]piperidine-4-amido}cyclobutane-1-carboxylate
• 别名: ethyl 1-[({4-[(2-methylpyridin-3-yl)oxy]piperidin-4-yl}carbonyl)amino]cyclobutanecarboxylate

理论计算性质

JChem

• 极化表面积: 89.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 11.808326
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.9197295
• LogD (pH = 7.4): -1.5681727
• Log P: 0.61486006
• 摩尔折射率: 95.4098 cm^3
• 极化性: 37.885967 Å^3

Provided by Chembridge

• 极化表面积: 89.55 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 2
• Log P: 1.47
• LOG S: -3.09