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

• ChemBase编号: 842650
• 分子式: C19H22N4OS
• 平均质量: 354.46918
• 单一同位素质量: 354.15143234
• SMILES: n1(c(CN2C[C@H]([C@H](c3c(ccs3)C)CC2)O)ccc1)c1ncccn1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1sccc1C)Cc1cccn1c1ncccn1
• InChI: InChI=1S/C19H22N4OS/c1-14-6-11-25-18(14)16-5-10-22(13-17(16)24)12-15-4-2-9-23(15)19-20-7-3-8-21-19/h2-4,6-9,11,16-17,24H,5,10,12-13H2,1H3/t16-,17-/m1/s1
• InChIKey: HPNRNQOLSJHBFD-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.351791
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7821894
• LogD (pH = 7.4): 2.5466444
• Log P: 3.25198
• 摩尔折射率: 110.8973 cm^3
• 极化性: 38.24228 Å^3
• 极化表面积: 54.18 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: 2.35
• LOG S: -2.79
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 4