methyl (2R,4S)-4-hydroxy-1-(3-methylbut-2-en-1-yl)piperidine-2-carboxylate

• ChemBase编号: 829874
• 分子式: C12H21NO3
• 平均质量: 227.30004
• 单一同位素质量: 227.15214354
• SMILES: N1([C@@H](C(=O)OC)C[C@H](CC1)O)CC=C(C)C
• Canonical SMILES: COC(=O)[C@H]1C[C@@H](O)CCN1CC=C(C)C
• InChI: InChI=1S/C12H21NO3/c1-9(2)4-6-13-7-5-10(14)8-11(13)12(15)16-3/h4,10-11,14H,5-8H2,1-3H3/t10-,11+/m0/s1
• InChIKey: YQLDMZFHBIDPKR-WDEREUQCSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2R,4S)-4-hydroxy-1-(3-methylbut-2-en-1-yl)piperidine-2-carboxylate
• IUPAC传统名: methyl (2R,4S)-4-hydroxy-1-(3-methylbut-2-en-1-yl)piperidine-2-carboxylate
• 别名: methyl (2R*,4S*)-4-hydroxy-1-(3-methylbut-2-en-1-yl)piperidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 15.1479
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.35558572
• LogD (pH = 7.4): 0.651199
• Log P: 0.7053088
• 摩尔折射率: 63.4296 cm^3
• 极化性: 24.778105 Å^3
• 极化表面积: 49.77 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: 1
• Log P: 0.91
• LOG S: -0.62
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4