(3S,4R)-1-(2,4-difluoro-3-methoxybenzoyl)-4-(3-methylthiophen-2-yl)piperidin-3-ol

• ChemBase编号: 775518
• 分子式: C18H19F2NO3S
• 平均质量: 367.4101664
• 单一同位素质量: 367.10537091
• SMILES: c1(C(=O)N2C[C@H]([C@H](c3c(ccs3)C)CC2)O)c(c(c(cc1)F)OC)F
• Canonical SMILES: COc1c(F)ccc(c1F)C(=O)N1CC[C@H]([C@@H](C1)O)c1sccc1C
• InChI: InChI=1S/C18H19F2NO3S/c1-10-6-8-25-17(10)11-5-7-21(9-14(11)22)18(23)12-3-4-13(19)16(24-2)15(12)20/h3-4,6,8,11,14,22H,5,7,9H2,1-2H3/t11-,14-/m1/s1
• InChIKey: YLJURCMYTKFNFJ-BXUZGUMPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.361691
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0995128
• LogD (pH = 7.4): 3.0995128
• Log P: 3.0995128
• 摩尔折射率: 91.8822 cm^3
• 极化性: 34.272884 Å^3
• 极化表面积: 49.77 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: 3
• 质子供体: 1
• Log P: 2.55
• LOG S: -4.06
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 3