(2S)-2-amino-1-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-3-(1H-indol-3-yl)propan-1-one

• ChemBase编号: 755883
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: c1(c[nH]c2c1cccc2)C[C@@H](C(=O)N1CCC(CC1)(O)CO)N
• Canonical SMILES: OCC1(O)CCN(CC1)C(=O)[C@H](Cc1c[nH]c2c1cccc2)N
• InChI: InChI=1S/C17H23N3O3/c18-14(9-12-10-19-15-4-2-1-3-13(12)15)16(22)20-7-5-17(23,11-21)6-8-20/h1-4,10,14,19,21,23H,5-9,11,18H2/t14-/m0/s1
• InChIKey: NRNVOFFLHHFJQP-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-1-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-3-(1H-indol-3-yl)propan-1-one
• IUPAC传统名: (2S)-2-amino-1-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-3-(1H-indol-3-yl)propan-1-one
• 别名: 4-(hydroxymethyl)-1-L-tryptophylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.804485
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -2.9836998
• LogD (pH = 7.4): -1.2893132
• Log P: -0.63148713
• 摩尔折射率: 87.7246 cm^3
• 极化性: 35.34486 Å^3
• 极化表面积: 102.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: 0.02
• LOG S: -2.84
• 极化表面积: 102.58 Å^2
• 可自由旋转的化学键: 4