ethyl 4-[({3-[3-(azepan-1-yl)-2-hydroxypropoxy]phenyl}methyl)amino]piperidine-1-carboxylate

• ChemBase编号: 376631
• 分子式: C24H39N3O4
• 平均质量: 433.58416
• 单一同位素质量: 433.29405674
• SMILES: N1(C(=O)OCC)CCC(NCc2cc(OCC(CN3CCCCCC3)O)ccc2)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NCc1cccc(c1)OCC(CN1CCCCCC1)O
• InChI: InChI=1S/C24H39N3O4/c1-2-30-24(29)27-14-10-21(11-15-27)25-17-20-8-7-9-23(16-20)31-19-22(28)18-26-12-5-3-4-6-13-26/h7-9,16,21-22,25,28H,2-6,10-15,17-19H2,1H3
• InChIKey: BSTRQNPDZSDPJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[({3-[3-(azepan-1-yl)-2-hydroxypropoxy]phenyl}methyl)amino]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[({3-[3-(azepan-1-yl)-2-hydroxypropoxy]phenyl}methyl)amino]piperidine-1-carboxylate
• 别名: ethyl 4-({3-[3-(1-azepanyl)-2-hydroxypropoxy]benzyl}amino)-1-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.079255
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.221569
• LogD (pH = 7.4): -1.7910223
• Log P: 2.2869673
• 摩尔折射率: 122.5883 cm^3
• 极化性: 48.266003 Å^3
• 极化表面积: 74.27 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.3
• LOG S: -4.17
• 极化表面积: 74.27 Å^2
• 可自由旋转的化学键: 8