ethyl 1-[(2-chlorophenyl)methyl]-4-(cyclopropylmethyl)piperidine-4-carboxylate

• ChemBase编号: 405317
• 分子式: C19H26ClNO2
• 平均质量: 335.86824
• 单一同位素质量: 335.16520676
• SMILES: C1(C(=O)OCC)(CC2CC2)CCN(Cc2c(Cl)cccc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1ccccc1Cl)CC1CC1
• InChI: InChI=1S/C19H26ClNO2/c1-2-23-18(22)19(13-15-7-8-15)9-11-21(12-10-19)14-16-5-3-4-6-17(16)20/h3-6,15H,2,7-14H2,1H3
• InChIKey: SGOVJHZUBXLNRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(2-chlorophenyl)methyl]-4-(cyclopropylmethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[(2-chlorophenyl)methyl]-4-(cyclopropylmethyl)piperidine-4-carboxylate
• 别名: ethyl 1-(2-chlorobenzyl)-4-(cyclopropylmethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.2968953
• LogD (pH = 7.4): 3.9637396
• Log P: 4.3629446
• 摩尔折射率: 93.7545 cm^3
• 极化性: 36.963654 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.76
• LOG S: -3.52
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 5