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

• ChemBase编号: 636433
• 分子式: C23H29N3O3S
• 平均质量: 427.55966
• 单一同位素质量: 427.1929628
• SMILES: n1c(scc1CNC(=O)c1ccc(OC2CCN(C(=O)C3CC3)CC2)cc1)C(C)C
• Canonical SMILES: CC(c1scc(n1)CNC(=O)c1ccc(cc1)OC1CCN(CC1)C(=O)C1CC1)C
• InChI: InChI=1S/C23H29N3O3S/c1-15(2)22-25-18(14-30-22)13-24-21(27)16-5-7-19(8-6-16)29-20-9-11-26(12-10-20)23(28)17-3-4-17/h5-8,14-15,17,20H,3-4,9-13H2,1-2H3,(H,24,27)
• InChIKey: WKMRTPQKDPEWSV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.834986
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7541106
• LogD (pH = 7.4): 2.7547047
• Log P: 2.7547123
• 摩尔折射率: 116.5587 cm^3
• 极化性: 44.837402 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: 1.81
• LOG S: -5.87
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6