(3S,4R)-4-(3-methylthiophen-2-yl)-1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidin-3-ol

• ChemBase编号: 651169
• 分子式: C17H20F3N3OS
• 平均质量: 371.4204096
• 单一同位素质量: 371.12791794
• SMILES: c1(N2C[C@H]([C@H](c3c(ccs3)C)CC2)O)nc(ccn1)CCC(F)(F)F
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1sccc1C)c1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C17H20F3N3OS/c1-11-5-9-25-15(11)13-4-8-23(10-14(13)24)16-21-7-3-12(22-16)2-6-17(18,19)20/h3,5,7,9,13-14,24H,2,4,6,8,10H2,1H3/t13-,14-/m1/s1
• InChIKey: AXCMEQWFNXRKLW-ZIAGYGMSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.333096
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9940915
• LogD (pH = 7.4): 4.0036206
• Log P: 4.0037436
• 摩尔折射率: 91.756 cm^3
• 极化性: 33.49531 Å^3
• 极化表面积: 49.25 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: 3
• 质子供体: 1
• Log P: 3.4
• LOG S: -4.81
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 4