(3S,4R)-3-ethyl-1-(3-methoxypyrazin-2-yl)-4-methylpiperidin-4-ol

• ChemBase编号: 450984
• 分子式: C13H21N3O2
• 平均质量: 251.32474
• 单一同位素质量: 251.16337693
• SMILES: N1(c2c(nccn2)OC)C[C@@H]([C@@](CC1)(O)C)CC
• Canonical SMILES: CC[C@H]1CN(CC[C@@]1(C)O)c1nccnc1OC
• InChI: InChI=1S/C13H21N3O2/c1-4-10-9-16(8-5-13(10,2)17)11-12(18-3)15-7-6-14-11/h6-7,10,17H,4-5,8-9H2,1-3H3/t10-,13+/m0/s1
• InChIKey: DRLLBXPZPBCQKS-GXFFZTMASA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-3-ethyl-1-(3-methoxypyrazin-2-yl)-4-methylpiperidin-4-ol
• IUPAC传统名: (3S,4R)-3-ethyl-1-(3-methoxypyrazin-2-yl)-4-methylpiperidin-4-ol
• 别名: (3S*,4R*)-3-ethyl-1-(3-methoxypyrazin-2-yl)-4-methylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.708238
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1996641
• LogD (pH = 7.4): 1.1997164
• Log P: 1.199717
• 摩尔折射率: 70.6429 cm^3
• 极化性: 26.835476 Å^3
• 极化表面积: 58.48 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: 4
• 质子供体: 1
• Log P: 2.65
• LOG S: -3.3
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 3