ethyl 1-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-4-(2-methoxyethyl)piperidine-4-carboxylate

• ChemBase编号: 592199
• 分子式: C19H33N3O3
• 平均质量: 351.48362
• 单一同位素质量: 351.25219193
• SMILES: n1(nc(cc1C)C)CC(N1CCC(C(=O)OCC)(CC1)CCOC)C
• Canonical SMILES: COCCC1(CCN(CC1)C(Cn1nc(cc1C)C)C)C(=O)OCC
• InChI: InChI=1S/C19H33N3O3/c1-6-25-18(23)19(9-12-24-5)7-10-21(11-8-19)17(4)14-22-16(3)13-15(2)20-22/h13,17H,6-12,14H2,1-5H3
• InChIKey: NTZMAHIYEPIFRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-4-(2-methoxyethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-4-(2-methoxyethyl)piperidine-4-carboxylate
• 别名: ethyl 1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-methylethyl]-4-(2-methoxyethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8185376
• LogD (pH = 7.4): 0.95027286
• Log P: 1.9501004
• 摩尔折射率: 110.822 cm^3
• 极化性: 38.622646 Å^3
• 极化表面积: 56.59 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: 6
• 质子供体: 0
• Log P: 1.91
• LOG S: -2.37
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 6