2-[(1-acetylpiperidin-4-yl)oxy]-5-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzamide

• ChemBase编号: 468361
• 分子式: C20H24ClN3O3S
• 平均质量: 421.94086
• 单一同位素质量: 421.12269032
• SMILES: c1(C(=O)N(Cc2nc(sc2)C)C)c(OC2CCN(C(=O)C)CC2)ccc(c1)Cl
• Canonical SMILES: Clc1ccc(c(c1)C(=O)N(Cc1csc(n1)C)C)OC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C20H24ClN3O3S/c1-13-22-16(12-28-13)11-23(3)20(26)18-10-15(21)4-5-19(18)27-17-6-8-24(9-7-17)14(2)25/h4-5,10,12,17H,6-9,11H2,1-3H3
• InChIKey: FWGRBVPXSQJGKC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5581325
• LogD (pH = 7.4): 1.5591023
• Log P: 1.5591147
• 摩尔折射率: 109.6596 cm^3
• 极化性: 41.961117 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.27
• LOG S: -3.68
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5