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

• ChemBase编号: 689591
• 分子式: C22H26N4O2S
• 平均质量: 410.53244
• 单一同位素质量: 410.17764709
• SMILES: N1(C(=O)C2=CCCCC2)C(C(=O)Nc2cc(c3nnc(s3)C)ccc2)CCCC1
• Canonical SMILES: O=C(C1CCCCN1C(=O)C1=CCCCC1)Nc1cccc(c1)c1nnc(s1)C
• InChI: InChI=1S/C22H26N4O2S/c1-15-24-25-21(29-15)17-10-7-11-18(14-17)23-20(27)19-12-5-6-13-26(19)22(28)16-8-3-2-4-9-16/h7-8,10-11,14,19H,2-6,9,12-13H2,1H3,(H,23,27)
• InChIKey: XPRSJAIZISKJQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.07514
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.278434
• LogD (pH = 7.4): 3.2784414
• Log P: 3.2784424
• 摩尔折射率: 127.4601 cm^3
• 极化性: 43.92928 Å^3
• 极化表面积: 75.19 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: 3.84
• LOG S: -6.36
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4