ethyl 4-[({2-[2-hydroxy-3-(pyrrolidin-1-yl)propoxy]-4-methoxyphenyl}methyl)amino]piperidine-1-carboxylate

• ChemBase编号: 552883
• 分子式: C23H37N3O5
• 平均质量: 435.55698
• 单一同位素质量: 435.2733213
• SMILES: N1(C(=O)OCC)CCC(NCc2c(cc(cc2)OC)OCC(CN2CCCC2)O)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NCc1ccc(cc1OCC(CN1CCCC1)O)OC
• InChI: InChI=1S/C23H37N3O5/c1-3-30-23(28)26-12-8-19(9-13-26)24-15-18-6-7-21(29-2)14-22(18)31-17-20(27)16-25-10-4-5-11-25/h6-7,14,19-20,24,27H,3-5,8-13,15-17H2,1-2H3
• InChIKey: AQNJUAQALMILSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[({2-[2-hydroxy-3-(pyrrolidin-1-yl)propoxy]-4-methoxyphenyl}methyl)amino]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[({2-[2-hydroxy-3-(pyrrolidin-1-yl)propoxy]-4-methoxyphenyl}methyl)amino]piperidine-1-carboxylate
• 别名: ethyl 4-({2-[2-hydroxy-3-(1-pyrrolidinyl)propoxy]-4-methoxybenzyl}amino)-1-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.079122
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.9948754
• LogD (pH = 7.4): -1.9817219
• Log P: 1.2401587
• 摩尔折射率: 119.8495 cm^3
• 极化性: 47.1134 Å^3
• 极化表面积: 83.5 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 2.27
• LOG S: -3.14
• 极化表面积: 83.5 Å^2
• 可自由旋转的化学键: 8