(3S,4R)-4-(3-methylthiophen-2-yl)-1-{[2-(propan-2-yl)pyrimidin-4-yl]methyl}piperidin-3-ol

• ChemBase编号: 751939
• 分子式: C18H25N3OS
• 平均质量: 331.4756
• 单一同位素质量: 331.17183344
• SMILES: c1([C@H]2[C@@H](CN(Cc3nc(ncc3)C(C)C)CC2)O)c(ccs1)C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1sccc1C)Cc1ccnc(n1)C(C)C
• InChI: InChI=1S/C18H25N3OS/c1-12(2)18-19-7-4-14(20-18)10-21-8-5-15(16(22)11-21)17-13(3)6-9-23-17/h4,6-7,9,12,15-16,22H,5,8,10-11H2,1-3H3/t15-,16-/m1/s1
• InChIKey: PAGXXQLZIIHECU-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(3-methylthiophen-2-yl)-1-{[2-(propan-2-yl)pyrimidin-4-yl]methyl}piperidin-3-ol
• IUPAC传统名: (3S,4R)-1-[(2-isopropylpyrimidin-4-yl)methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol
• 别名: (3S*,4R*)-1-[(2-isopropylpyrimidin-4-yl)methyl]-4-(3-methyl-2-thienyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.351773
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.095608
• LogD (pH = 7.4): 3.4013367
• Log P: 3.524237
• 摩尔折射率: 94.625 cm^3
• 极化性: 36.370613 Å^3
• 极化表面积: 49.25 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: 4
• 质子供体: 1
• Log P: 2.54
• LOG S: -2.78
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 4