1-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]but-3-en-1-one

• ChemBase编号: 390163
• 分子式: C19H21NO2
• 平均质量: 295.37554
• 单一同位素质量: 295.15722892
• SMILES: N1(C(=O)CC=C)C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: C=CCC(=O)N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C19H21NO2/c1-2-5-19(22)20-11-10-17(18(21)13-20)16-9-8-14-6-3-4-7-15(14)12-16/h2-4,6-9,12,17-18,21H,1,5,10-11,13H2/t17-,18+/m0/s1
• InChIKey: RLHBDLLRULONLS-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]but-3-en-1-one
• IUPAC传统名: 1-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]but-3-en-1-one
• 别名: (3S*,4S*)-1-but-3-enoyl-4-(2-naphthyl)piperidin-3-ol

理论计算性质

JChem

• 摩尔折射率: 88.0516 cm^3
• 极化性: 35.3067 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 14.462086
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5218964
• LogD (pH = 7.4): 2.5218964
• Log P: 2.5218964

Provided by Chembridge

• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 2
• 质子供体: 1
• Log P: 2.6
• LOG S: -3.58