(3S,4S)-1-[(3-ethyl-1,2-oxazol-5-yl)methyl]-4-(naphthalen-2-yl)piperidin-3-ol

• ChemBase编号: 415988
• 分子式: C21H24N2O2
• 平均质量: 336.42746
• 单一同位素质量: 336.18377802
• SMILES: c1(onc(c1)CC)CN1C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: CCc1noc(c1)CN1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C21H24N2O2/c1-2-18-12-19(25-22-18)13-23-10-9-20(21(24)14-23)17-8-7-15-5-3-4-6-16(15)11-17/h3-8,11-12,20-21,24H,2,9-10,13-14H2,1H3/t20-,21+/m0/s1
• InChIKey: XZLNPRMKVBWNNP-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[(3-ethyl-1,2-oxazol-5-yl)methyl]-4-(naphthalen-2-yl)piperidin-3-ol
• IUPAC传统名: (3S,4S)-1-[(3-ethyl-1,2-oxazol-5-yl)methyl]-4-(naphthalen-2-yl)piperidin-3-ol
• 别名: (3S*,4S*)-1-[(3-ethylisoxazol-5-yl)methyl]-4-(2-naphthyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.464052
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.91119164
• LogD (pH = 7.4): 2.663517
• Log P: 3.2948112
• 摩尔折射率: 99.6589 cm^3
• 极化性: 39.42042 Å^3
• 极化表面积: 49.5 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: 2.72
• LOG S: -2.97
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 4