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

• ChemBase编号: 319388
• 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)NCCc2ncsc2)cc1)C1CC1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)C(=O)C1CC1)NCCc1ncsc1
• InChI: InChI=1S/C21H25N3O3S/c25-20(22-10-7-17-13-28-14-23-17)15-3-5-18(6-4-15)27-19-8-11-24(12-9-19)21(26)16-1-2-16/h3-6,13-14,16,19H,1-2,7-12H2,(H,22,25)
• InChIKey: HFBOTFZCWWYEDH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.058984
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6248486
• LogD (pH = 7.4): 1.6251345
• Log P: 1.6251382
• 摩尔折射率: 107.616 cm^3
• 极化性: 41.247097 Å^3
• 极化表面积: 71.53 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: 4
• 质子供体: 1
• Log P: 0.52
• LOG S: -5.07
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7