4-{5-[1-(3-fluoropyridine-4-carbonyl)pyrrolidin-2-yl]thiophene-2-carbonyl}morpholine

• ChemBase编号: 330882
• 分子式: C19H20FN3O3S
• 平均质量: 389.4438032
• 单一同位素质量: 389.12094074
• SMILES: C(=O)(N1C(c2sc(C(=O)N3CCOCC3)cc2)CCC1)c1c(F)cncc1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1C(=O)c1ccncc1F)N1CCOCC1
• InChI: InChI=1S/C19H20FN3O3S/c20-14-12-21-6-5-13(14)18(24)23-7-1-2-15(23)16-3-4-17(27-16)19(25)22-8-10-26-11-9-22/h3-6,12,15H,1-2,7-11H2
• InChIKey: DJROVYIAXQMNRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[1-(3-fluoropyridine-4-carbonyl)pyrrolidin-2-yl]thiophene-2-carbonyl}morpholine
• IUPAC传统名: 4-{5-[1-(3-fluoropyridine-4-carbonyl)pyrrolidin-2-yl]thiophene-2-carbonyl}morpholine
• 别名: 4-({5-[1-(3-fluoroisonicotinoyl)-2-pyrrolidinyl]-2-thienyl}carbonyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5110904
• LogD (pH = 7.4): 1.5111178
• Log P: 1.5111182
• 摩尔折射率: 99.4334 cm^3
• 极化性: 37.132504 Å^3
• 极化表面积: 62.74 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: 4
• 质子供体: 0
• Log P: 0.91
• LOG S: -2.81
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 3