(3R,4R)-1-(5-ethyl-2-methylpyrimidin-4-yl)-3-methyl-4-(oxan-4-yl)piperidin-4-ol

• ChemBase编号: 335068
• 分子式: C18H29N3O2
• 平均质量: 319.44176
• 单一同位素质量: 319.22597718
• SMILES: c1(N2C[C@H]([C@@](CC2)(C2CCOCC2)O)C)nc(ncc1CC)C
• Canonical SMILES: CCc1cnc(nc1N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1)C
• InChI: InChI=1S/C18H29N3O2/c1-4-15-11-19-14(3)20-17(15)21-8-7-18(22,13(2)12-21)16-5-9-23-10-6-16/h11,13,16,22H,4-10,12H2,1-3H3/t13-,18+/m1/s1
• InChIKey: GLNDNAKWJWCPFE-ACJLOTCBSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-(5-ethyl-2-methylpyrimidin-4-yl)-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• IUPAC传统名: (3R,4R)-1-(5-ethyl-2-methylpyrimidin-4-yl)-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• 别名: (3R*,4R*)-1-(5-ethyl-2-methyl-4-pyrimidinyl)-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.271528
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6231575
• LogD (pH = 7.4): 2.2543607
• Log P: 2.2740924
• 摩尔折射率: 93.0548 cm^3
• 极化性: 35.159283 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: 1.91
• LOG S: -3.16
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 3