ethyl 4-[(3-methoxyphenyl)methyl]-1-(3-phenylprop-2-yn-1-yl)piperidine-4-carboxylate

• ChemBase编号: 503520
• 分子式: C25H29NO3
• 平均质量: 391.50266
• 单一同位素质量: 391.21474379
• SMILES: C1(C(=O)OCC)(Cc2cc(OC)ccc2)CCN(CC1)CC#Cc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)CC#Cc1ccccc1)Cc1cccc(c1)OC
• InChI: InChI=1S/C25H29NO3/c1-3-29-24(27)25(20-22-11-7-13-23(19-22)28-2)14-17-26(18-15-25)16-8-12-21-9-5-4-6-10-21/h4-7,9-11,13,19H,3,14-18,20H2,1-2H3
• InChIKey: OQATUBZHBVVPBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(3-methoxyphenyl)methyl]-1-(3-phenylprop-2-yn-1-yl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-[(3-methoxyphenyl)methyl]-1-(3-phenylprop-2-yn-1-yl)piperidine-4-carboxylate
• 别名: ethyl 4-(3-methoxybenzyl)-1-(3-phenyl-2-propyn-1-yl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.174289
• LogD (pH = 7.4): 4.7013845
• Log P: 4.941015
• 摩尔折射率: 113.7924 cm^3
• 极化性: 45.00749 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.32
• LOG S: -4.85
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 6