ethyl 1-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]-4-(2-methoxyethyl)piperidine-4-carboxylate

• ChemBase编号: 841967
• 分子式: C22H32N2O4
• 平均质量: 388.50048
• 单一同位素质量: 388.23620751
• SMILES: c1([nH]c2c(c1C)cc(cc2)OC)CN1CCC(C(=O)OCC)(CC1)CCOC
• Canonical SMILES: COCCC1(CCN(CC1)Cc1[nH]c2c(c1C)cc(cc2)OC)C(=O)OCC
• InChI: InChI=1S/C22H32N2O4/c1-5-28-21(25)22(10-13-26-3)8-11-24(12-9-22)15-20-16(2)18-14-17(27-4)6-7-19(18)23-20/h6-7,14,23H,5,8-13,15H2,1-4H3
• InChIKey: IOJQTOFXZSKUFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]-4-(2-methoxyethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]-4-(2-methoxyethyl)piperidine-4-carboxylate
• 别名: ethyl 4-(2-methoxyethyl)-1-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 17.042744
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5298438
• LogD (pH = 7.4): 2.3007865
• Log P: 3.0719993
• 摩尔折射率: 110.7506 cm^3
• 极化性: 44.162163 Å^3
• 极化表面积: 63.79 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.31
• LOG S: -3.75
• 极化表面积: 63.79 Å^2
• 可自由旋转的化学键: 5