ethyl 4-(cyclopropylmethyl)-1-[4-(1H-indol-3-yl)butan-2-yl]piperidine-4-carboxylate

• ChemBase编号: 789516
• 分子式: C24H34N2O2
• 平均质量: 382.53896
• 单一同位素质量: 382.26202834
• SMILES: C1(C(=O)OCC)(CC2CC2)CCN(CC1)C(CCc1c[nH]c2c1cccc2)C
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(CCc1c[nH]c2c1cccc2)C)CC1CC1
• InChI: InChI=1S/C24H34N2O2/c1-3-28-23(27)24(16-19-9-10-19)12-14-26(15-13-24)18(2)8-11-20-17-25-22-7-5-4-6-21(20)22/h4-7,17-19,25H,3,8-16H2,1-2H3
• InChIKey: IKXNMUGSWIMGFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(cyclopropylmethyl)-1-[4-(1H-indol-3-yl)butan-2-yl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-(cyclopropylmethyl)-1-[4-(1H-indol-3-yl)butan-2-yl]piperidine-4-carboxylate
• 别名: ethyl 4-(cyclopropylmethyl)-1-[3-(1H-indol-3-yl)-1-methylpropyl]-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 17.304565
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.7021749
• LogD (pH = 7.4): 3.1660244
• Log P: 5.007467
• 摩尔折射率: 113.811 cm^3
• 极化性: 45.79257 Å^3
• 极化表面积: 45.33 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.87
• LOG S: -4.83
• 极化表面积: 45.33 Å^2
• 可自由旋转的化学键: 7