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

• ChemBase编号: 718019
• 分子式: C18H19F2NO2S
• 平均质量: 351.4107664
• 单一同位素质量: 351.11045629
• SMILES: c1(C(=O)N2C[C@H]([C@H](c3c(ccs3)C)CC2)O)c(c(c(cc1)C)F)F
• Canonical SMILES: O=C(c1ccc(c(c1F)F)C)N1CC[C@H]([C@@H](C1)O)c1sccc1C
• InChI: InChI=1S/C18H19F2NO2S/c1-10-3-4-13(16(20)15(10)19)18(23)21-7-5-12(14(22)9-21)17-11(2)6-8-24-17/h3-4,6,8,12,14,22H,5,7,9H2,1-2H3/t12-,14-/m1/s1
• InChIKey: WZKFATVBKVATHJ-TZMCWYRMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.361691
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.7706056
• LogD (pH = 7.4): 3.7706056
• Log P: 3.7706056
• 摩尔折射率: 90.4602 cm^3
• 极化性: 33.46677 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.21
• LOG S: -4.5
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 2