ethyl 1-(cyclopropylmethyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate

• ChemBase编号: 461733
• 分子式: C20H29NO2
• 平均质量: 315.44976
• 单一同位素质量: 315.21982917
• SMILES: C1(C(=O)OCC)(Cc2c(C)cccc2)CN(CC2CC2)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)CC1CC1)Cc1ccccc1C
• InChI: InChI=1S/C20H29NO2/c1-3-23-19(22)20(13-18-8-5-4-7-16(18)2)11-6-12-21(15-20)14-17-9-10-17/h4-5,7-8,17H,3,6,9-15H2,1-2H3
• InChIKey: ADKCSFFEARWNQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(cyclopropylmethyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-(cyclopropylmethyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
• 别名: ethyl 1-(cyclopropylmethyl)-3-(2-methylbenzyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.9496245
• LogD (pH = 7.4): 2.1834416
• Log P: 4.350275
• 摩尔折射率: 93.9139 cm^3
• 极化性: 36.876846 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: 4.99
• LOG S: -3.01
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 5