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

• ChemBase编号: 716361
• 分子式: C20H20N4O2S
• 平均质量: 380.4634
• 单一同位素质量: 380.1306969
• SMILES: N1(C(=O)c2cnc(nc2)c2cnccc2)C[C@H]([C@H](c2c(ccs2)C)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1sccc1C)C(=O)c1cnc(nc1)c1cccnc1
• InChI: InChI=1S/C20H20N4O2S/c1-13-5-8-27-18(13)16-4-7-24(12-17(16)25)20(26)15-10-22-19(23-11-15)14-3-2-6-21-9-14/h2-3,5-6,8-11,16-17,25H,4,7,12H2,1H3/t16-,17-/m1/s1
• InChIKey: QCAUQWOTYPBIQH-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.361691
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.097618
• LogD (pH = 7.4): 2.1058269
• Log P: 2.105933
• 摩尔折射率: 114.9047 cm^3
• 极化性: 39.86939 Å^3
• 极化表面积: 79.21 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: 5
• 质子供体: 1
• Log P: 1.03
• LOG S: -2.85
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 3