ethyl 4-[(2-chlorophenyl)methyl]-1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]piperidine-4-carboxylate

• ChemBase编号: 579026
• 分子式: C22H30ClN3O2
• 平均质量: 403.9455
• 单一同位素质量: 403.2026549
• SMILES: c1(c(n(nc1)CC)C)CN1CCC(C(=O)OCC)(Cc2c(Cl)cccc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1cnn(c1C)CC)Cc1ccccc1Cl
• InChI: InChI=1S/C22H30ClN3O2/c1-4-26-17(3)19(15-24-26)16-25-12-10-22(11-13-25,21(27)28-5-2)14-18-8-6-7-9-20(18)23/h6-9,15H,4-5,10-14,16H2,1-3H3
• InChIKey: KRTVKMDVWPGNBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(2-chlorophenyl)methyl]-1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-[(2-chlorophenyl)methyl]-1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperidine-4-carboxylate
• 别名: ethyl 4-(2-chlorobenzyl)-1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9239554
• LogD (pH = 7.4): 3.6576042
• Log P: 4.213116
• 摩尔折射率: 125.3038 cm^3
• 极化性: 43.93521 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.22
• LOG S: -3.91
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5