methyl (2R,4S)-1-[(1-ethyl-1H-indol-6-yl)methyl]-4-hydroxypiperidine-2-carboxylate

• ChemBase编号: 519587
• 分子式: C18H24N2O3
• 平均质量: 316.39476
• 单一同位素质量: 316.17869264
• SMILES: N1([C@@H](C(=O)OC)C[C@H](CC1)O)Cc1cc2n(ccc2cc1)CC
• Canonical SMILES: COC(=O)[C@H]1C[C@@H](O)CCN1Cc1ccc2c(c1)n(CC)cc2
• InChI: InChI=1S/C18H24N2O3/c1-3-19-8-6-14-5-4-13(10-16(14)19)12-20-9-7-15(21)11-17(20)18(22)23-2/h4-6,8,10,15,17,21H,3,7,9,11-12H2,1-2H3/t15-,17+/m0/s1
• InChIKey: HDUVUKMRMALFHD-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2R,4S)-1-[(1-ethyl-1H-indol-6-yl)methyl]-4-hydroxypiperidine-2-carboxylate
• IUPAC传统名: methyl (2R,4S)-1-[(1-ethylindol-6-yl)methyl]-4-hydroxypiperidine-2-carboxylate
• 别名: methyl (2R*,4S*)-1-[(1-ethyl-1H-indol-6-yl)methyl]-4-hydroxypiperidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 15.147899
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7542119
• LogD (pH = 7.4): 1.7017703
• Log P: 1.7477819
• 摩尔折射率: 89.6558 cm^3
• 极化性: 36.045284 Å^3
• 极化表面积: 54.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.02
• LOG S: -2.23
• 极化表面积: 54.7 Å^2
• 可自由旋转的化学键: 5