ethyl 3-[(3-chlorophenyl)methyl]-1-[3-(1H-pyrazol-1-yl)propanoyl]piperidine-3-carboxylate

• ChemBase编号: 330408
• 分子式: C21H26ClN3O3
• 平均质量: 403.90244
• 单一同位素质量: 403.16626939
• SMILES: C1(CN(C(=O)CCn2nccc2)CCC1)(C(=O)OCC)Cc1cc(Cl)ccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)CCn1cccn1)Cc1cccc(c1)Cl
• InChI: InChI=1S/C21H26ClN3O3/c1-2-28-20(27)21(15-17-6-3-7-18(22)14-17)9-4-11-24(16-21)19(26)8-13-25-12-5-10-23-25/h3,5-7,10,12,14H,2,4,8-9,11,13,15-16H2,1H3
• InChIKey: YAHGQDDEUONAQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(3-chlorophenyl)methyl]-1-[3-(1H-pyrazol-1-yl)propanoyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(3-chlorophenyl)methyl]-1-[3-(pyrazol-1-yl)propanoyl]piperidine-3-carboxylate
• 别名: ethyl 3-(3-chlorobenzyl)-1-[3-(1H-pyrazol-1-yl)propanoyl]-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2265282
• LogD (pH = 7.4): 3.2266614
• Log P: 3.226663
• 摩尔折射率: 119.1084 cm^3
• 极化性: 41.96295 Å^3
• 极化表面积: 64.43 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: 4.11
• LOG S: -4.5
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 6