(4S)-4-(methoxymethyl)-3,3-dimethyl-1-[2-(pyridin-4-yl)pyrimidine-5-carbonyl]piperidin-4-ol

• ChemBase编号: 616512
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: N1(C(=O)c2cnc(nc2)c2ccncc2)CC([C@](CC1)(O)COC)(C)C
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)C(=O)c1cnc(nc1)c1ccncc1
• InChI: InChI=1S/C19H24N4O3/c1-18(2)12-23(9-6-19(18,25)13-26-3)17(24)15-10-21-16(22-11-15)14-4-7-20-8-5-14/h4-5,7-8,10-11,25H,6,9,12-13H2,1-3H3/t19-/m1/s1
• InChIKey: ZVFRSFIHUDMPNG-LJQANCHMSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-4-(methoxymethyl)-3,3-dimethyl-1-[2-(pyridin-4-yl)pyrimidine-5-carbonyl]piperidin-4-ol
• IUPAC传统名: (4S)-4-(methoxymethyl)-3,3-dimethyl-1-[2-(pyridin-4-yl)pyrimidine-5-carbonyl]piperidin-4-ol
• 别名: (4S*)-4-(methoxymethyl)-3,3-dimethyl-1-[(2-pyridin-4-ylpyrimidin-5-yl)carbonyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.546737
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.45493641
• LogD (pH = 7.4): 0.4568561
• Log P: 0.45688096
• 摩尔折射率: 108.265 cm^3
• 极化性: 37.923714 Å^3
• 极化表面积: 88.44 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: 6
• 质子供体: 1
• Log P: -0.16
• LOG S: -2.97
• 极化表面积: 88.44 Å^2
• 可自由旋转的化学键: 4