N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-1-(3,3,3-trifluoropropanoyl)piperidine-2-carboxamide

• ChemBase编号: 853137
• 分子式: C18H19F3N4O2S
• 平均质量: 412.4292696
• 单一同位素质量: 412.11808153
• SMILES: N1(C(=O)CC(F)(F)F)C(C(=O)Nc2cc(c3nnc(s3)C)ccc2)CCCC1
• Canonical SMILES: O=C(C1CCCCN1C(=O)CC(F)(F)F)Nc1cccc(c1)c1nnc(s1)C
• InChI: InChI=1S/C18H19F3N4O2S/c1-11-23-24-17(28-11)12-5-4-6-13(9-12)22-16(27)14-7-2-3-8-25(14)15(26)10-18(19,20)21/h4-6,9,14H,2-3,7-8,10H2,1H3,(H,22,27)
• InChIKey: PGXDDPBAOUAQPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-1-(3,3,3-trifluoropropanoyl)piperidine-2-carboxamide
• IUPAC传统名: N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-1-(3,3,3-trifluoropropanoyl)piperidine-2-carboxamide
• 别名: N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-1-(3,3,3-trifluoropropanoyl)-2-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.802689
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3795068
• LogD (pH = 7.4): 2.3793437
• Log P: 2.3795154
• 摩尔折射率: 110.9414 cm^3
• 极化性: 36.912914 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.7
• LOG S: -6.09
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4