(3R,4R)-1-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-3-methyl-4-(oxan-4-yl)piperidin-4-ol

• ChemBase编号: 854692
• 分子式: C19H32N4O2
• 平均质量: 348.48298
• 单一同位素质量: 348.25252628
• SMILES: n1c(N2C[C@H]([C@@](CC2)(C2CCOCC2)O)C)c(c(nc1N(C)C)C)C
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCOCC1)c1nc(nc(c1C)C)N(C)C
• InChI: InChI=1S/C19H32N4O2/c1-13-12-23(9-8-19(13,24)16-6-10-25-11-7-16)17-14(2)15(3)20-18(21-17)22(4)5/h13,16,24H,6-12H2,1-5H3/t13-,19+/m1/s1
• InChIKey: OSFDOFMADHFVIN-YJYMSZOUSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• IUPAC传统名: (3R,4R)-1-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• 别名: (3R*,4R*)-1-[2-(dimethylamino)-5,6-dimethyl-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: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.6686258
• LogD (pH = 7.4): 1.994493
• Log P: 2.326797
• 摩尔折射率: 102.7955 cm^3
• 极化性: 38.142574 Å^3
• 极化表面积: 61.72 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: 2.96
• LOG S: -4.27
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 3