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

• ChemBase编号: 538550
• 分子式: C20H25N3O4S
• 平均质量: 403.4952
• 单一同位素质量: 403.1565773
• SMILES: n1c(scc1C)CNC(=O)c1cc(c(OC2CCN(C(=O)C)CC2)cc1)OC
• Canonical SMILES: COc1cc(ccc1OC1CCN(CC1)C(=O)C)C(=O)NCc1scc(n1)C
• InChI: InChI=1S/C20H25N3O4S/c1-13-12-28-19(22-13)11-21-20(25)15-4-5-17(18(10-15)26-3)27-16-6-8-23(9-7-16)14(2)24/h4-5,10,12,16H,6-9,11H2,1-3H3,(H,21,25)
• InChIKey: KLFOCSAWGYZVSX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.395753
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.57357436
• LogD (pH = 7.4): 0.5737207
• Log P: 0.5737226
• 摩尔折射率: 106.4213 cm^3
• 极化性: 40.761154 Å^3
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.21
• LOG S: -4.3
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 5