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

• ChemBase编号: 462189
• 分子式: C22H26N4O2S
• 平均质量: 410.53244
• 单一同位素质量: 410.17764709
• SMILES: c1(nnc(s1)C)c1cc(NC(=O)C2CCN(C(=O)C3=CCCCC3)CC2)ccc1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1=CCCCC1)Nc1cccc(c1)c1nnc(s1)C
• InChI: InChI=1S/C22H26N4O2S/c1-15-24-25-21(29-15)18-8-5-9-19(14-18)23-20(27)16-10-12-26(13-11-16)22(28)17-6-3-2-4-7-17/h5-6,8-9,14,16H,2-4,7,10-13H2,1H3,(H,23,27)
• InChIKey: LLWVQXCXEQACOQ-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-4-carboxamide
• IUPAC传统名: 1-(cyclohex-1-ene-1-carbonyl)-N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]piperidine-4-carboxamide
• 别名: 1-(1-cyclohexen-1-ylcarbonyl)-N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.732824
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8112388
• LogD (pH = 7.4): 2.811247
• Log P: 2.8112473
• 摩尔折射率: 127.8701 cm^3
• 极化性: 43.929398 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: 2.62
• LOG S: -6.68
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4