N-ethyl-2,3-difluoro-N-[(3R,4R)-3-hydroxy-1-(thiophene-2-carbonyl)piperidin-4-yl]benzamide

• ChemBase编号: 505031
• 分子式: C19H20F2N2O3S
• 平均质量: 394.4355064
• 单一同位素质量: 394.11626995
• SMILES: C(=O)(c1c(c(F)ccc1)F)N([C@H]1[C@@H](CN(C(=O)c2sccc2)CC1)O)CC
• Canonical SMILES: CCN(C(=O)c1cccc(c1F)F)[C@@H]1CCN(C[C@H]1O)C(=O)c1cccs1
• InChI: InChI=1S/C19H20F2N2O3S/c1-2-23(18(25)12-5-3-6-13(20)17(12)21)14-8-9-22(11-15(14)24)19(26)16-7-4-10-27-16/h3-7,10,14-15,24H,2,8-9,11H2,1H3/t14-,15-/m1/s1
• InChIKey: IZNDPINYLMPWIR-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2,3-difluoro-N-[(3R,4R)-3-hydroxy-1-(thiophene-2-carbonyl)piperidin-4-yl]benzamide
• IUPAC传统名: N-ethyl-2,3-difluoro-N-[(3R,4R)-3-hydroxy-1-(thiophene-2-carbonyl)piperidin-4-yl]benzamide
• 别名: N-ethyl-2,3-difluoro-N-[(3R*,4R*)-3-hydroxy-1-(2-thienylcarbonyl)-4-piperidinyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.185616
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2439115
• LogD (pH = 7.4): 2.2439115
• Log P: 2.2439117
• 摩尔折射率: 98.491 cm^3
• 极化性: 36.560345 Å^3
• 极化表面积: 60.85 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: 3
• 质子供体: 1
• Log P: 1.81
• LOG S: -4.34
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3