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

• ChemBase编号: 505797
• 分子式: C21H30N4O2S
• 平均质量: 402.5535
• 单一同位素质量: 402.20894722
• SMILES: n1nc(c(s1)CNC(=O)c1cc(OC2CCN(CC(C)(C)C)CC2)ccc1)C
• Canonical SMILES: O=C(c1cccc(c1)OC1CCN(CC1)CC(C)(C)C)NCc1snnc1C
• InChI: InChI=1S/C21H30N4O2S/c1-15-19(28-24-23-15)13-22-20(26)16-6-5-7-18(12-16)27-17-8-10-25(11-9-17)14-21(2,3)4/h5-7,12,17H,8-11,13-14H2,1-4H3,(H,22,26)
• InChIKey: IKCRKJDTFMKNDK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.288964
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.18631667
• LogD (pH = 7.4): 1.282377
• Log P: 3.1160214
• 摩尔折射率: 113.3759 cm^3
• 极化性: 43.179466 Å^3
• 极化表面积: 67.35 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: 1
• Log P: 3.75
• LOG S: -5.34
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 7