(3R,4R)-4-(2-methoxyethyl)-3-methyl-1-[5-(propan-2-yl)pyrimidin-4-yl]piperidin-4-ol

• ChemBase编号: 516178
• 分子式: C16H27N3O2
• 平均质量: 293.40448
• 单一同位素质量: 293.21032712
• SMILES: c1(N2C[C@H]([C@@](CC2)(CCOC)O)C)c(C(C)C)cncn1
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)c1ncncc1C(C)C
• InChI: InChI=1S/C16H27N3O2/c1-12(2)14-9-17-11-18-15(14)19-7-5-16(20,6-8-21-4)13(3)10-19/h9,11-13,20H,5-8,10H2,1-4H3/t13-,16-/m1/s1
• InChIKey: TWGSUKFDMWKQMW-CZUORRHYSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(2-methoxyethyl)-3-methyl-1-[5-(propan-2-yl)pyrimidin-4-yl]piperidin-4-ol
• IUPAC传统名: (3R,4R)-1-(5-isopropylpyrimidin-4-yl)-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• 别名: (3R*,4R*)-1-(5-isopropyl-4-pyrimidinyl)-4-(2-methoxyethyl)-3-methyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.404094
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6024569
• LogD (pH = 7.4): 1.7294741
• Log P: 1.7313821
• 摩尔折射率: 85.5944 cm^3
• 极化性: 32.2811 Å^3
• 极化表面积: 58.48 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: 1
• Log P: 1.53
• LOG S: -2.65
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 5