(3S,4R)-3-ethyl-1-[6-ethyl-2-(morpholin-4-yl)pyrimidin-4-yl]-4-methylpiperidin-4-ol

• ChemBase编号: 514876
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: n1c(nc(cc1N1C[C@@H]([C@@](CC1)(O)C)CC)CC)N1CCOCC1
• Canonical SMILES: CC[C@H]1CN(CC[C@@]1(C)O)c1cc(CC)nc(n1)N1CCOCC1
• InChI: InChI=1S/C18H30N4O2/c1-4-14-13-22(7-6-18(14,3)23)16-12-15(5-2)19-17(20-16)21-8-10-24-11-9-21/h12,14,23H,4-11,13H2,1-3H3/t14-,18+/m0/s1
• InChIKey: YUYLSBNIKCBCCA-KBXCAEBGSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-3-ethyl-1-[6-ethyl-2-(morpholin-4-yl)pyrimidin-4-yl]-4-methylpiperidin-4-ol
• IUPAC传统名: (3S,4R)-3-ethyl-1-[6-ethyl-2-(morpholin-4-yl)pyrimidin-4-yl]-4-methylpiperidin-4-ol
• 别名: (3S*,4R*)-3-ethyl-1-(6-ethyl-2-morpholin-4-ylpyrimidin-4-yl)-4-methylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.708243
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0366728
• LogD (pH = 7.4): 2.363979
• Log P: 2.6750007
• 摩尔折射率: 97.5118 cm^3
• 极化性: 36.379322 Å^3
• 极化表面积: 61.72 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: 3.12
• LOG S: -4.3
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 4