ethyl 1-(1H-indol-2-ylmethyl)-4-(oxan-2-ylmethyl)piperidine-4-carboxylate

• ChemBase编号: 536356
• 分子式: C23H32N2O3
• 平均质量: 384.51178
• 单一同位素质量: 384.24129289
• SMILES: c1([nH]c2c(c1)cccc2)CN1CCC(C(=O)OCC)(CC2OCCCC2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1cc2c([nH]1)cccc2)CC1CCCCO1
• InChI: InChI=1S/C23H32N2O3/c1-2-27-22(26)23(16-20-8-5-6-14-28-20)10-12-25(13-11-23)17-19-15-18-7-3-4-9-21(18)24-19/h3-4,7,9,15,20,24H,2,5-6,8,10-14,16-17H2,1H3
• InChIKey: GFOQPIMADNTODH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(1H-indol-2-ylmethyl)-4-(oxan-2-ylmethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(1H-indol-2-ylmethyl)-4-(oxan-2-ylmethyl)piperidine-4-carboxylate
• 别名: ethyl 1-(1H-indol-2-ylmethyl)-4-(tetrahydro-2H-pyran-2-ylmethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 15.660733
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2647879
• LogD (pH = 7.4): 3.0132558
• Log P: 3.6263824
• 摩尔折射率: 111.0584 cm^3
• 极化性: 44.690735 Å^3
• 极化表面积: 54.56 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: 4
• 质子供体: 1
• Log P: 3.8
• LOG S: -5.02
• 极化表面积: 54.56 Å^2
• 可自由旋转的化学键: 5