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

• ChemBase编号: 346727
• 分子式: C20H29NO3
• 平均质量: 331.44916
• 单一同位素质量: 331.21474379
• SMILES: C1(C(=O)OCC)(CC2CC2)CCN(Cc2c(OC)cccc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1ccccc1OC)CC1CC1
• InChI: InChI=1S/C20H29NO3/c1-3-24-19(22)20(14-16-8-9-16)10-12-21(13-11-20)15-17-6-4-5-7-18(17)23-2/h4-7,16H,3,8-15H2,1-2H3
• InChIKey: GBBOKBAYHOLNQL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2232826
• LogD (pH = 7.4): 2.9746437
• Log P: 3.6012287
• 摩尔折射率: 95.4129 cm^3
• 极化性: 37.616684 Å^3
• 极化表面积: 38.77 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: 4
• 质子供体: 0
• Log P: 3.97
• LOG S: -2.9
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 5