N-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-3-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 597990
• 分子式: C20H29N5O2S
• 平均质量: 403.54156
• 单一同位素质量: 403.20419619
• SMILES: s1c(nnc1CNC(=O)c1cc(OC2CCN(CC(C)(C)C)CC2)ccc1)N
• Canonical SMILES: Nc1nnc(s1)CNC(=O)c1cccc(c1)OC1CCN(CC1)CC(C)(C)C
• InChI: InChI=1S/C20H29N5O2S/c1-20(2,3)13-25-9-7-15(8-10-25)27-16-6-4-5-14(11-16)18(26)22-12-17-23-24-19(21)28-17/h4-6,11,15H,7-10,12-13H2,1-3H3,(H2,21,24)(H,22,26)
• InChIKey: HXEIJIXFQYMCIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-3-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: N-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-3-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}benzamide
• 别名: N-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-3-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}benzamide

理论计算性质

JChem

• Acid pKa: 13.898087
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.3353058
• LogD (pH = 7.4): 0.13342687
• Log P: 1.9670107
• 摩尔折射率: 113.5342 cm^3
• 极化性: 42.553204 Å^3
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.4
• LOG S: -4.19
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 7