ethyl 3-[(3-chlorophenyl)methyl]-1-cyclopropanecarbonylpiperidine-3-carboxylate

• ChemBase编号: 391102
• 分子式: C19H24ClNO3
• 平均质量: 349.85176
• 单一同位素质量: 349.14447131
• SMILES: C1(CN(C(=O)C2CC2)CCC1)(C(=O)OCC)Cc1cc(Cl)ccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)C1CC1)Cc1cccc(c1)Cl
• InChI: InChI=1S/C19H24ClNO3/c1-2-24-18(23)19(12-14-5-3-6-16(20)11-14)9-4-10-21(13-19)17(22)15-7-8-15/h3,5-6,11,15H,2,4,7-10,12-13H2,1H3
• InChIKey: YRGRQVARWXQFKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(3-chlorophenyl)methyl]-1-cyclopropanecarbonylpiperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(3-chlorophenyl)methyl]-1-cyclopropanecarbonylpiperidine-3-carboxylate
• 别名: ethyl 3-(3-chlorobenzyl)-1-(cyclopropylcarbonyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.6670113
• LogD (pH = 7.4): 3.6670117
• Log P: 3.6670117
• 摩尔折射率: 93.4059 cm^3
• 极化性: 36.66402 Å^3
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.68
• LOG S: -3.38
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 4