ethyl 1-{[4-(4-hydroxybut-1-yn-1-yl)phenyl]methyl}-4-(2-methoxyethyl)piperidine-4-carboxylate

• ChemBase编号: 447057
• 分子式: C22H31NO4
• 平均质量: 373.48584
• 单一同位素质量: 373.22530848
• SMILES: C1(C(=O)OCC)(CCN(Cc2ccc(C#CCCO)cc2)CC1)CCOC
• Canonical SMILES: COCCC1(CCN(CC1)Cc1ccc(cc1)C#CCCO)C(=O)OCC
• InChI: InChI=1S/C22H31NO4/c1-3-27-21(25)22(13-17-26-2)11-14-23(15-12-22)18-20-9-7-19(8-10-20)6-4-5-16-24/h7-10,24H,3,5,11-18H2,1-2H3
• InChIKey: BYVJCICOLUJJGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{[4-(4-hydroxybut-1-yn-1-yl)phenyl]methyl}-4-(2-methoxyethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-{[4-(4-hydroxybut-1-yn-1-yl)phenyl]methyl}-4-(2-methoxyethyl)piperidine-4-carboxylate
• 别名: ethyl 1-[4-(4-hydroxy-1-butyn-1-yl)benzyl]-4-(2-methoxyethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 15.596411
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.13446385
• LogD (pH = 7.4): 1.906377
• Log P: 2.6926415
• 摩尔折射率: 105.485 cm^3
• 极化性: 41.555458 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.19
• LOG S: -3.6
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 8