ethyl 4-({[4-(hydroxymethyl)oxan-4-yl]methyl}(methyl)amino)piperidine-1-carboxylate

• ChemBase编号: 584101
• 分子式: C16H30N2O4
• 平均质量: 314.4204
• 单一同位素质量: 314.22055745
• SMILES: N1(C(=O)OCC)CCC(N(CC2(CO)CCOCC2)C)CC1
• Canonical SMILES: OCC1(CCOCC1)CN(C1CCN(CC1)C(=O)OCC)C
• InChI: InChI=1S/C16H30N2O4/c1-3-22-15(20)18-8-4-14(5-9-18)17(2)12-16(13-19)6-10-21-11-7-16/h14,19H,3-13H2,1-2H3
• InChIKey: NMJVOZFTHVFCRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-({[4-(hydroxymethyl)oxan-4-yl]methyl}(methyl)amino)piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-({[4-(hydroxymethyl)oxan-4-yl]methyl}(methyl)amino)piperidine-1-carboxylate
• 别名: ethyl 4-[{[4-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]methyl}(methyl)amino]piperidine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 15.063415
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.5023844
• LogD (pH = 7.4): -2.4575734
• Log P: -0.06101444
• 摩尔折射率: 85.5489 cm^3
• 极化性: 33.50897 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: 0.44
• LOG S: -0.86
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 6