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

• ChemBase编号: 773612
• 分子式: C19H21F2N3O3S
• 平均质量: 409.4501464
• 单一同位素质量: 409.12716899
• SMILES: c1(nc(sc1)C)C(=O)N1C[C@H]([C@H](N(C(=O)c2c(c(F)ccc2)F)CC)CC1)O
• Canonical SMILES: CCN(C(=O)c1cccc(c1F)F)[C@@H]1CCN(C[C@H]1O)C(=O)c1csc(n1)C
• InChI: InChI=1S/C19H21F2N3O3S/c1-3-24(18(26)12-5-4-6-13(20)17(12)21)15-7-8-23(9-16(15)25)19(27)14-10-28-11(2)22-14/h4-6,10,15-16,25H,3,7-9H2,1-2H3/t15-,16-/m1/s1
• InChIKey: VUROEYDCDDQCTI-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.185576
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4987351
• LogD (pH = 7.4): 1.498738
• Log P: 1.4987382
• 摩尔折射率: 100.8782 cm^3
• 极化性: 37.49044 Å^3
• 极化表面积: 73.74 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: 1.26
• LOG S: -4.41
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 3