3-methoxy-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-4-[(1-methylpiperidin-4-yl)oxy]benzamide

• ChemBase编号: 506347
• 分子式: C18H24N4O3S
• 平均质量: 376.47316
• 单一同位素质量: 376.15691165
• SMILES: n1nc(c(s1)CNC(=O)c1cc(c(OC2CCN(CC2)C)cc1)OC)C
• Canonical SMILES: COc1cc(ccc1OC1CCN(CC1)C)C(=O)NCc1snnc1C
• InChI: InChI=1S/C18H24N4O3S/c1-12-17(26-21-20-12)11-19-18(23)13-4-5-15(16(10-13)24-3)25-14-6-8-22(2)9-7-14/h4-5,10,14H,6-9,11H2,1-3H3,(H,19,23)
• InChIKey: ZBMDFGIQLWOJQC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.494163
• LogD (pH = 7.4): 0.2653801
• Log P: 1.3360461
• 摩尔折射率: 101.6968 cm^3
• 极化性: 38.374447 Å^3
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.395799

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.06
• LOG S: -3.7
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 6