2-[(1-acetylpiperidin-4-yl)oxy]-5-methoxy-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}benzamide

• ChemBase编号: 625366
• 分子式: C22H29N3O4S
• 平均质量: 431.54836
• 单一同位素质量: 431.18787742
• SMILES: n1c(scc1CNC(=O)c1c(OC2CCN(C(=O)C)CC2)ccc(c1)OC)C(C)C
• Canonical SMILES: COc1ccc(c(c1)C(=O)NCc1csc(n1)C(C)C)OC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C22H29N3O4S/c1-14(2)22-24-16(13-30-22)12-23-21(27)19-11-18(28-4)5-6-20(19)29-17-7-9-25(10-8-17)15(3)26/h5-6,11,13-14,17H,7-10,12H2,1-4H3,(H,23,27)
• InChIKey: YVTCJXFLDYJVFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-acetylpiperidin-4-yl)oxy]-5-methoxy-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}benzamide
• IUPAC传统名: 2-[(1-acetylpiperidin-4-yl)oxy]-N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-5-methoxybenzamide
• 别名: 2-[(1-acetyl-4-piperidinyl)oxy]-N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-5-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 13.512815
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8166432
• LogD (pH = 7.4): 1.8172369
• Log P: 1.8172448
• 摩尔折射率: 115.6227 cm^3
• 极化性: 44.42665 Å^3
• 极化表面积: 80.76 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: 1.42
• LOG S: -4.75
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 5