(2S)-2-amino-1-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-3-(1H-imidazol-4-yl)propan-1-one

• ChemBase编号: 792530
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: C(=O)(N1CCC(c2ncc(cc2)C)(CC1)O)[C@H](Cc1nc[nH]c1)N
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)[C@H](Cc1c[nH]cn1)N
• InChI: InChI=1S/C17H23N5O2/c1-12-2-3-15(20-9-12)17(24)4-6-22(7-5-17)16(23)14(18)8-13-10-19-11-21-13/h2-3,9-11,14,24H,4-8,18H2,1H3,(H,19,21)/t14-/m0/s1
• InChIKey: YRGWWWINUKXZPK-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-1-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-3-(1H-imidazol-4-yl)propan-1-one
• IUPAC传统名: (2S)-2-amino-1-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-3-(1H-imidazol-4-yl)propan-1-one
• 别名: 1-L-histidyl-4-(5-methylpyridin-2-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 12.917499
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.5266898
• LogD (pH = 7.4): -1.3022041
• Log P: -0.72272134
• 摩尔折射率: 89.8477 cm^3
• 极化性: 34.968315 Å^3
• 极化表面积: 108.13 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: 5
• 质子供体: 3
• Log P: -0.92
• LOG S: -2.13
• 极化表面积: 108.13 Å^2
• 可自由旋转的化学键: 4