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

• ChemBase编号: 475869
• 分子式: C21H25N3O3S
• 平均质量: 399.5065
• 单一同位素质量: 399.16166268
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(C(=O)NCc2nc(sc2)C)cc1)C1CC1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)C(=O)C1CC1)NCc1csc(n1)C
• InChI: InChI=1S/C21H25N3O3S/c1-14-23-17(13-28-14)12-22-20(25)15-4-6-18(7-5-15)27-19-8-10-24(11-9-19)21(26)16-2-3-16/h4-7,13,16,19H,2-3,8-12H2,1H3,(H,22,25)
• InChIKey: CWZUSITXWCIMLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzamide
• IUPAC传统名: 4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzamide
• 别名: 4-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.836878
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5101959
• LogD (pH = 7.4): 1.5111775
• Log P: 1.51119
• 摩尔折射率: 107.3573 cm^3
• 极化性: 41.16667 Å^3
• 极化表面积: 71.53 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: 4
• 质子供体: 1
• Log P: 0.89
• LOG S: -5.11
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6