ethyl 4-(2-methoxyethyl)-1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperidine-4-carboxylate

• ChemBase编号: 468864
• 分子式: C19H33N3O3
• 平均质量: 351.48362
• 单一同位素质量: 351.25219193
• SMILES: n1c(cc([nH]1)CC(C)C)CN1CCC(C(=O)OCC)(CC1)CCOC
• Canonical SMILES: COCCC1(CCN(CC1)Cc1n[nH]c(c1)CC(C)C)C(=O)OCC
• InChI: InChI=1S/C19H33N3O3/c1-5-25-18(23)19(8-11-24-4)6-9-22(10-7-19)14-17-13-16(20-21-17)12-15(2)3/h13,15H,5-12,14H2,1-4H3,(H,20,21)
• InChIKey: IKFVLHVTHGAYDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(2-methoxyethyl)-1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-(2-methoxyethyl)-1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperidine-4-carboxylate
• 别名: ethyl 1-[(5-isobutyl-1H-pyrazol-3-yl)methyl]-4-(2-methoxyethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.354652
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2162579
• LogD (pH = 7.4): 2.4390917
• Log P: 2.5368135
• 摩尔折射率: 100.2707 cm^3
• 极化性: 38.77815 Å^3
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.67
• LOG S: -3.36
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 6