ethyl 1-[2-(cyclohex-1-en-1-yl)acetyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate

• ChemBase编号: 401855
• 分子式: C24H33NO4
• 平均质量: 399.52312
• 单一同位素质量: 399.24095854
• SMILES: C1(CN(C(=O)CC2=CCCCC2)CCC1)(C(=O)OCC)Cc1cc(OC)ccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)CC1=CCCCC1)Cc1cccc(c1)OC
• InChI: InChI=1S/C24H33NO4/c1-3-29-23(27)24(17-20-11-7-12-21(15-20)28-2)13-8-14-25(18-24)22(26)16-19-9-5-4-6-10-19/h7,9,11-12,15H,3-6,8,10,13-14,16-18H2,1-2H3
• InChIKey: WPMRNXOPPLGDAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[2-(cyclohex-1-en-1-yl)acetyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-[2-(cyclohex-1-en-1-yl)acetyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate
• 别名: ethyl 1-(1-cyclohexen-1-ylacetyl)-3-(3-methoxybenzyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.0220227
• LogD (pH = 7.4): 4.0220237
• Log P: 4.0220237
• 摩尔折射率: 114.2924 cm^3
• 极化性: 44.424934 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: 4.9
• LOG S: -4.99
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 5