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

• ChemBase编号: 589999
• 分子式: C22H30N2O2
• 平均质量: 354.4858
• 单一同位素质量: 354.23072821
• SMILES: c1(c([nH]c2c1cccc2)C)CN1CCC(C(=O)OCC)(CC2CC2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1c(C)[nH]c2c1cccc2)CC1CC1
• InChI: InChI=1S/C22H30N2O2/c1-3-26-21(25)22(14-17-8-9-17)10-12-24(13-11-22)15-19-16(2)23-20-7-5-4-6-18(19)20/h4-7,17,23H,3,8-15H2,1-2H3
• InChIKey: QEWLWXIOEQFHGZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.183605
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.8699011
• LogD (pH = 7.4): 2.4755402
• Log P: 4.0572233
• 摩尔折射率: 105.1859 cm^3
• 极化性: 42.096256 Å^3
• 极化表面积: 45.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.49
• LOG S: -4.4
• 极化表面积: 45.33 Å^2
• 可自由旋转的化学键: 5