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

• ChemBase编号: 845025
• 分子式: C20H36N2O4
• 平均质量: 368.51084
• 单一同位素质量: 368.26750764
• SMILES: N1(C(=O)OCC)CCC(N2CCC(CC3OCCCC3)(CC2)CO)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CCC(CC1)(CO)CC1CCCCO1
• InChI: InChI=1S/C20H36N2O4/c1-2-25-19(24)22-10-6-17(7-11-22)21-12-8-20(16-23,9-13-21)15-18-5-3-4-14-26-18/h17-18,23H,2-16H2,1H3
• InChIKey: OKBNLNAPQUMRNH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.101298
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1230016
• LogD (pH = 7.4): -0.5946568
• Log P: 1.13778
• 摩尔折射率: 102.1161 cm^3
• 极化性: 40.132877 Å^3
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.43
• LOG S: -3.88
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 4