ethyl 4-(2-methyl-4-phenylpyridine-3-amido)piperidine-1-carboxylate

• ChemBase编号: 554168
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: C(=O)(c1c(c2ccccc2)ccnc1C)NC1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)c1c(C)nccc1c1ccccc1
• InChI: InChI=1S/C21H25N3O3/c1-3-27-21(26)24-13-10-17(11-14-24)23-20(25)19-15(2)22-12-9-18(19)16-7-5-4-6-8-16/h4-9,12,17H,3,10-11,13-14H2,1-2H3,(H,23,25)
• InChIKey: POGZCTUUVHBFQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(2-methyl-4-phenylpyridine-3-amido)piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-(2-methyl-4-phenylpyridine-3-amido)piperidine-1-carboxylate
• 别名: ethyl 4-{[(2-methyl-4-phenylpyridin-3-yl)carbonyl]amino}piperidine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 14.859074
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7307757
• LogD (pH = 7.4): 1.8367361
• Log P: 1.8382849
• 摩尔折射率: 103.6984 cm^3
• 极化性: 40.88017 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.66
• LOG S: -4.15
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5