(2R,4S)-4-hydroxy-1-{[1-(prop-2-en-1-yl)-1H-1,3-benzodiazol-2-yl]methyl}piperidine-2-carboxylic acid

• ChemBase编号: 643342
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: c1(nc2c(n1CC=C)cccc2)CN1[C@@H](C(=O)O)C[C@H](CC1)O
• Canonical SMILES: C=CCn1c(CN2CC[C@@H](C[C@@H]2C(=O)O)O)nc2c1cccc2
• InChI: InChI=1S/C17H21N3O3/c1-2-8-20-14-6-4-3-5-13(14)18-16(20)11-19-9-7-12(21)10-15(19)17(22)23/h2-6,12,15,21H,1,7-11H2,(H,22,23)/t12-,15+/m0/s1
• InChIKey: DNTSSYVOOKBWOH-SWLSCSKDSA-N

名称和登记号

名称

• IUPAC标准名: (2R,4S)-4-hydroxy-1-{[1-(prop-2-en-1-yl)-1H-1,3-benzodiazol-2-yl]methyl}piperidine-2-carboxylic acid
• IUPAC传统名: (2R,4S)-4-hydroxy-1-{[1-(prop-2-en-1-yl)-1,3-benzodiazol-2-yl]methyl}piperidine-2-carboxylic acid
• 别名: (2R*,4S*)-1-[(1-allyl-1H-benzimidazol-2-yl)methyl]-4-hydroxypiperidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1368887
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.70347196
• LogD (pH = 7.4): -1.7157917
• Log P: -0.6722621
• 摩尔折射率: 86.4518 cm^3
• 极化性: 34.74057 Å^3
• 极化表面积: 78.59 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: 5
• 质子供体: 2
• Log P: 0.17
• LOG S: -3.71
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 5