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

• ChemBase编号: 580556
• 分子式: C20H27N3O3S
• 平均质量: 389.51168
• 单一同位素质量: 389.17731274
• SMILES: n1c(c(sc1)CCNC(=O)c1cc(c(OC2CCN(CC2)C)cc1)OC)C
• Canonical SMILES: COc1cc(ccc1OC1CCN(CC1)C)C(=O)NCCc1scnc1C
• InChI: InChI=1S/C20H27N3O3S/c1-14-19(27-13-22-14)6-9-21-20(24)15-4-5-17(18(12-15)25-3)26-16-7-10-23(2)11-8-16/h4-5,12-13,16H,6-11H2,1-3H3,(H,21,24)
• InChIKey: QONZGLGENQLMST-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.700097
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1359129
• LogD (pH = 7.4): 0.62393093
• Log P: 1.6947625
• 摩尔折射率: 107.4726 cm^3
• 极化性: 41.03076 Å^3
• 极化表面积: 63.69 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: 1.64
• LOG S: -3.44
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 7