(3S,4R)-3-benzyl-1-[2-(ethylamino)pyrimidine-5-carbonyl]-4-methylpiperidin-4-ol

• ChemBase编号: 548179
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: N1(C(=O)c2cnc(nc2)NCC)C[C@@H]([C@@](CC1)(O)C)Cc1ccccc1
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1CC[C@@]([C@H](C1)Cc1ccccc1)(C)O
• InChI: InChI=1S/C20H26N4O2/c1-3-21-19-22-12-16(13-23-19)18(25)24-10-9-20(2,26)17(14-24)11-15-7-5-4-6-8-15/h4-8,12-13,17,26H,3,9-11,14H2,1-2H3,(H,21,22,23)/t17-,20+/m0/s1
• InChIKey: JELUIFXENAQQLV-FXAWDEMLSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-3-benzyl-1-[2-(ethylamino)pyrimidine-5-carbonyl]-4-methylpiperidin-4-ol
• IUPAC传统名: (3S,4R)-3-benzyl-1-[2-(ethylamino)pyrimidine-5-carbonyl]-4-methylpiperidin-4-ol
• 别名: (3S*,4R*)-3-benzyl-1-{[2-(ethylamino)pyrimidin-5-yl]carbonyl}-4-methylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.604095
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5123451
• LogD (pH = 7.4): 1.5124313
• Log P: 1.5124325
• 摩尔折射率: 103.9574 cm^3
• 极化性: 38.574783 Å^3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.14
• LOG S: -2.76
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 5