(3S,4S)-1-(6-ethylpyrimidin-4-yl)-4-(naphthalen-2-yl)piperidin-3-ol

• ChemBase编号: 457070
• 分子式: C21H23N3O
• 平均质量: 333.42682
• 单一同位素质量: 333.18411237
• SMILES: N1(c2cc(ncn2)CC)C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: CCc1ncnc(c1)N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C21H23N3O/c1-2-18-12-21(23-14-22-18)24-10-9-19(20(25)13-24)17-8-7-15-5-3-4-6-16(15)11-17/h3-8,11-12,14,19-20,25H,2,9-10,13H2,1H3/t19-,20+/m0/s1
• InChIKey: RJIAMBOOMIMYQY-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-(6-ethylpyrimidin-4-yl)-4-(naphthalen-2-yl)piperidin-3-ol
• IUPAC传统名: (3S,4S)-1-(6-ethylpyrimidin-4-yl)-4-(naphthalen-2-yl)piperidin-3-ol
• 别名: (3S*,4S*)-1-(6-ethylpyrimidin-4-yl)-4-(2-naphthyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.448158
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3971663
• LogD (pH = 7.4): 3.837799
• Log P: 3.847859
• 摩尔折射率: 101.2031 cm^3
• 极化性: 39.434456 Å^3
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.37
• LOG S: -4.51
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 3