ethyl 1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-4-(2-methoxyethyl)piperidine-4-carboxylate

• ChemBase编号: 776542
• 分子式: C21H35N3O3
• 平均质量: 377.5209
• 单一同位素质量: 377.267842
• SMILES: c1(c(n[nH]c1)C1CCCCC1)CN1CCC(C(=O)OCC)(CC1)CCOC
• Canonical SMILES: COCCC1(CCN(CC1)Cc1c[nH]nc1C1CCCCC1)C(=O)OCC
• InChI: InChI=1S/C21H35N3O3/c1-3-27-20(25)21(11-14-26-2)9-12-24(13-10-21)16-18-15-22-23-19(18)17-7-5-4-6-8-17/h15,17H,3-14,16H2,1-2H3,(H,22,23)
• InChIKey: NKOMMZQQJGOOBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-4-(2-methoxyethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-4-(2-methoxyethyl)piperidine-4-carboxylate
• 别名: ethyl 1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-4-(2-methoxyethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.783413
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9588396
• LogD (pH = 7.4): 2.6922047
• Log P: 3.2465425
• 摩尔折射率: 107.7633 cm^3
• 极化性: 41.72962 Å^3
• 极化表面积: 67.45 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: 3.29
• LOG S: -3.64
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 6