ethyl 4-[4-(hydroxymethyl)-4-(2-phenoxyethyl)piperidin-1-yl]piperidine-1-carboxylate

• ChemBase编号: 599806
• 分子式: C22H34N2O4
• 平均质量: 390.51636
• 单一同位素质量: 390.25185758
• SMILES: N1(C(=O)OCC)CCC(N2CCC(CC2)(CO)CCOc2ccccc2)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CCC(CC1)(CO)CCOc1ccccc1
• InChI: InChI=1S/C22H34N2O4/c1-2-27-21(26)24-13-8-19(9-14-24)23-15-10-22(18-25,11-16-23)12-17-28-20-6-4-3-5-7-20/h3-7,19,25H,2,8-18H2,1H3
• InChIKey: PBVYQCLUZUANLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[4-(hydroxymethyl)-4-(2-phenoxyethyl)piperidin-1-yl]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[4-(hydroxymethyl)-4-(2-phenoxyethyl)piperidin-1-yl]piperidine-1-carboxylate
• 别名: ethyl 4-(hydroxymethyl)-4-(2-phenoxyethyl)-1,4'-bipiperidine-1'-carboxylate

理论计算性质

JChem

• Acid pKa: 15.101775
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3655264
• LogD (pH = 7.4): 0.13102144
• Log P: 1.9186718
• 摩尔折射率: 109.8126 cm^3
• 极化性: 43.062466 Å^3
• 极化表面积: 62.24 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: 5
• 质子供体: 1
• Log P: 2.55
• LOG S: -4.52
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 6