ethyl 1-[(3,7-dimethyl-1H-indol-2-yl)methyl]-4-(2-methoxyethyl)piperidine-4-carboxylate

• ChemBase编号: 608121
• 分子式: C22H32N2O3
• 平均质量: 372.50108
• 单一同位素质量: 372.24129289
• SMILES: c1([nH]c2c(c1C)cccc2C)CN1CCC(C(=O)OCC)(CC1)CCOC
• Canonical SMILES: COCCC1(CCN(CC1)Cc1[nH]c2c(c1C)cccc2C)C(=O)OCC
• InChI: InChI=1S/C22H32N2O3/c1-5-27-21(25)22(11-14-26-4)9-12-24(13-10-22)15-19-17(3)18-8-6-7-16(2)20(18)23-19/h6-8,23H,5,9-15H2,1-4H3
• InChIKey: CFBVVJCMVMWYAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(3,7-dimethyl-1H-indol-2-yl)methyl]-4-(2-methoxyethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[(3,7-dimethyl-1H-indol-2-yl)methyl]-4-(2-methoxyethyl)piperidine-4-carboxylate
• 别名: ethyl 1-[(3,7-dimethyl-1H-indol-2-yl)methyl]-4-(2-methoxyethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 17.091959
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1011446
• LogD (pH = 7.4): 2.8752732
• Log P: 3.743092
• 摩尔折射率: 109.3286 cm^3
• 极化性: 43.422768 Å^3
• 极化表面积: 54.56 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.79
• LOG S: -4.39
• 极化表面积: 54.56 Å^2
• 可自由旋转的化学键: 5