(2R,4S)-1-[(2-butyl-1H-imidazol-4-yl)methyl]-4-hydroxypiperidine-2-carboxylic acid

• ChemBase编号: 517661
• 分子式: C14H23N3O3
• 平均质量: 281.35072
• 单一同位素质量: 281.17394161
• SMILES: N1([C@@H](C(=O)O)C[C@H](CC1)O)Cc1nc([nH]c1)CCCC
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CC[C@@H](C[C@@H]1C(=O)O)O
• InChI: InChI=1S/C14H23N3O3/c1-2-3-4-13-15-8-10(16-13)9-17-6-5-11(18)7-12(17)14(19)20/h8,11-12,18H,2-7,9H2,1H3,(H,15,16)(H,19,20)/t11-,12+/m0/s1
• InChIKey: PHGUNWHQHGRGNG-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (2R,4S)-1-[(2-butyl-1H-imidazol-4-yl)methyl]-4-hydroxypiperidine-2-carboxylic acid
• IUPAC传统名: (2R,4S)-1-[(2-butyl-1H-imidazol-4-yl)methyl]-4-hydroxypiperidine-2-carboxylic acid
• 别名: (2R*,4S*)-1-[(2-butyl-1H-imidazol-4-yl)methyl]-4-hydroxypiperidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.3404008
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.3360481
• LogD (pH = 7.4): -2.0564318
• Log P: -2.0082073
• 摩尔折射率: 74.8571 cm^3
• 极化性: 29.282408 Å^3
• 极化表面积: 89.45 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.36
• LOG S: -3.01
• 极化表面积: 89.45 Å^2
• 可自由旋转的化学键: 6