(3R,4R)-4-cyclobutyl-1-(5,6-dimethylpyrazin-2-yl)-3-methylpiperidin-4-ol

• ChemBase编号: 414287
• 分子式: C16H25N3O
• 平均质量: 275.3892
• 单一同位素质量: 275.19976244
• SMILES: N1(c2nc(c(nc2)C)C)C[C@H]([C@@](CC1)(C1CCC1)O)C
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCC1)c1cnc(c(n1)C)C
• InChI: InChI=1S/C16H25N3O/c1-11-10-19(15-9-17-12(2)13(3)18-15)8-7-16(11,20)14-5-4-6-14/h9,11,14,20H,4-8,10H2,1-3H3/t11-,16+/m1/s1
• InChIKey: FFILACVCFPXZRO-BZNIZROVSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-cyclobutyl-1-(5,6-dimethylpyrazin-2-yl)-3-methylpiperidin-4-ol
• IUPAC传统名: (3R,4R)-4-cyclobutyl-1-(5,6-dimethylpyrazin-2-yl)-3-methylpiperidin-4-ol
• 别名: (3R*,4R*)-4-cyclobutyl-1-(5,6-dimethyl-2-pyrazinyl)-3-methyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.279604
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4489174
• LogD (pH = 7.4): 1.4494338
• Log P: 1.4494405
• 摩尔折射率: 80.2426 cm^3
• 极化性: 30.780918 Å^3
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.84
• LOG S: -3.63
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 2