4-(5-{[3-(5-fluoro-2-methoxybenzoyl)piperidin-1-yl]methyl}-1,3-thiazol-2-yl)morpholine

• ChemBase编号: 402232
• 分子式: C21H26FN3O3S
• 平均质量: 419.5128432
• 单一同位素质量: 419.16789093
• SMILES: c1(ncc(s1)CN1CC(C(=O)c2c(ccc(c2)F)OC)CCC1)N1CCOCC1
• Canonical SMILES: COc1ccc(cc1C(=O)C1CCCN(C1)Cc1cnc(s1)N1CCOCC1)F
• InChI: InChI=1S/C21H26FN3O3S/c1-27-19-5-4-16(22)11-18(19)20(26)15-3-2-6-24(13-15)14-17-12-23-21(29-17)25-7-9-28-10-8-25/h4-5,11-12,15H,2-3,6-10,13-14H2,1H3
• InChIKey: BMZFVDLDMQXCNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{[3-(5-fluoro-2-methoxybenzoyl)piperidin-1-yl]methyl}-1,3-thiazol-2-yl)morpholine
• IUPAC传统名: 4-(5-{[3-(5-fluoro-2-methoxybenzoyl)piperidin-1-yl]methyl}-1,3-thiazol-2-yl)morpholine
• 别名: (5-fluoro-2-methoxyphenyl)(1-{[2-(4-morpholinyl)-1,3-thiazol-5-yl]methyl}-3-piperidinyl)methanone

理论计算性质

JChem

• Acid pKa: 15.763068
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.4866161
• LogD (pH = 7.4): 3.0106761
• Log P: 3.247956
• 摩尔折射率: 111.2942 cm^3
• 极化性: 42.144855 Å^3
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.29
• LOG S: -3.05
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 5