ethyl 4-(2-methoxyethyl)-1-[2-(naphthalen-2-yl)acetyl]piperidine-4-carboxylate

• ChemBase编号: 433604
• 分子式: C23H29NO4
• 平均质量: 383.48066
• 单一同位素质量: 383.20965841
• SMILES: N1(C(=O)Cc2cc3c(cc2)cccc3)CCC(C(=O)OCC)(CC1)CCOC
• Canonical SMILES: COCCC1(CCN(CC1)C(=O)Cc1ccc2c(c1)cccc2)C(=O)OCC
• InChI: InChI=1S/C23H29NO4/c1-3-28-22(26)23(12-15-27-2)10-13-24(14-11-23)21(25)17-18-8-9-19-6-4-5-7-20(19)16-18/h4-9,16H,3,10-15,17H2,1-2H3
• InChIKey: LBVYQUHMGOXBGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(2-methoxyethyl)-1-[2-(naphthalen-2-yl)acetyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-(2-methoxyethyl)-1-[2-(naphthalen-2-yl)acetyl]piperidine-4-carboxylate
• 别名: ethyl 4-(2-methoxyethyl)-1-(2-naphthylacetyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0237238
• LogD (pH = 7.4): 3.0237238
• Log P: 3.0237238
• 摩尔折射率: 109.1129 cm^3
• 极化性: 43.708035 Å^3
• 极化表面积: 55.84 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: 4.57
• LOG S: -3.95
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 5