ethyl 4-(3-aminoazepan-1-yl)piperidine-1-carboxylate

• ChemBase编号: 655219
• 分子式: C14H27N3O2
• 平均质量: 269.38308
• 单一同位素质量: 269.21032712
• SMILES: N1(C(=O)OCC)CCC(N2CC(N)CCCC2)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CCCCC(C1)N
• InChI: InChI=1S/C14H27N3O2/c1-2-19-14(18)16-9-6-13(7-10-16)17-8-4-3-5-12(15)11-17/h12-13H,2-11,15H2,1H3
• InChIKey: QEHOKQVYVNWBJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(3-aminoazepan-1-yl)piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-(3-aminoazepan-1-yl)piperidine-1-carboxylate
• 别名: ethyl 4-(3-aminoazepan-1-yl)piperidine-1-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.423117
• LogD (pH = 7.4): -2.156267
• Log P: 0.5331184
• 摩尔折射率: 75.8446 cm^3
• 极化性: 30.013216 Å^3
• 极化表面积: 58.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.0
• LOG S: -1.01
• 极化表面积: 58.8 Å^2
• 可自由旋转的化学键: 3