ethyl 1-(cyclohex-3-en-1-ylmethyl)-4-[(3-methoxyphenyl)methyl]piperidine-4-carboxylate

• ChemBase编号: 443561
• 分子式: C23H33NO3
• 平均质量: 371.51302
• 单一同位素质量: 371.24604392
• SMILES: C1(C(=O)OCC)(Cc2cc(OC)ccc2)CCN(CC2CC=CCC2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)CC1CCC=CC1)Cc1cccc(c1)OC
• InChI: InChI=1S/C23H33NO3/c1-3-27-22(25)23(17-20-10-7-11-21(16-20)26-2)12-14-24(15-13-23)18-19-8-5-4-6-9-19/h4-5,7,10-11,16,19H,3,6,8-9,12-15,17-18H2,1-2H3
• InChIKey: DSFZFXXJVQLURU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(cyclohex-3-en-1-ylmethyl)-4-[(3-methoxyphenyl)methyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(cyclohex-3-en-1-ylmethyl)-4-[(3-methoxyphenyl)methyl]piperidine-4-carboxylate
• 别名: ethyl 1-(3-cyclohexen-1-ylmethyl)-4-(3-methoxybenzyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0920912
• LogD (pH = 7.4): 2.3175142
• Log P: 4.4950595
• 摩尔折射率: 110.4095 cm^3
• 极化性: 42.909042 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: 4.77
• LOG S: -3.76
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 5