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

• ChemBase编号: 858372
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: c1(ncnn1CC)CN1C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: CCn1ncnc1CN1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C20H24N4O/c1-2-24-20(21-14-22-24)13-23-10-9-18(19(25)12-23)17-8-7-15-5-3-4-6-16(15)11-17/h3-8,11,14,18-19,25H,2,9-10,12-13H2,1H3/t18-,19+/m0/s1
• InChIKey: QDJXJQZEMCWVGC-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.464001
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0251653
• LogD (pH = 7.4): 2.2511065
• Log P: 2.3496735
• 摩尔折射率: 111.2741 cm^3
• 极化性: 39.36361 Å^3
• 极化表面积: 54.18 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: 2.78
• LOG S: -3.02
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 4