ethyl 4-[({2-[3-(dimethylamino)-2-hydroxypropoxy]-5-methoxyphenyl}methyl)amino]piperidine-1-carboxylate

• ChemBase编号: 411942
• 分子式: C21H35N3O5
• 平均质量: 409.5197
• 单一同位素质量: 409.25767124
• SMILES: N1(C(=O)OCC)CCC(NCc2c(OCC(CN(C)C)O)ccc(c2)OC)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NCc1cc(OC)ccc1OCC(CN(C)C)O
• InChI: InChI=1S/C21H35N3O5/c1-5-28-21(26)24-10-8-17(9-11-24)22-13-16-12-19(27-4)6-7-20(16)29-15-18(25)14-23(2)3/h6-7,12,17-18,22,25H,5,8-11,13-15H2,1-4H3
• InChIKey: JMFCUISMMAIVRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[({2-[3-(dimethylamino)-2-hydroxypropoxy]-5-methoxyphenyl}methyl)amino]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[({2-[3-(dimethylamino)-2-hydroxypropoxy]-5-methoxyphenyl}methyl)amino]piperidine-1-carboxylate
• 别名: ethyl 4-({2-[3-(dimethylamino)-2-hydroxypropoxy]-5-methoxybenzyl}amino)-1-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.080253
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -5.2572627
• LogD (pH = 7.4): -2.1312714
• Log P: 0.83436126
• 摩尔折射率: 112.3085 cm^3
• 极化性: 44.159836 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: 1.63
• LOG S: -2.55
• 极化表面积: 83.5 Å^2
• 可自由旋转的化学键: 7