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

• ChemBase编号: 565559
• 分子式: C19H22ClN3O3S
• 平均质量: 407.91428
• 单一同位素质量: 407.10704026
• SMILES: c1(C(=O)N(Cc2nccs2)C)c(OC2CCN(C(=O)C)CC2)ccc(c1)Cl
• Canonical SMILES: Clc1ccc(c(c1)C(=O)N(Cc1nccs1)C)OC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C19H22ClN3O3S/c1-13(24)23-8-5-15(6-9-23)26-17-4-3-14(20)11-16(17)19(25)22(2)12-18-21-7-10-27-18/h3-4,7,10-11,15H,5-6,8-9,12H2,1-2H3
• InChIKey: CLWHSKVDBBRFDY-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-(1,3-thiazol-2-ylmethyl)benzamide
• IUPAC传统名: 2-[(1-acetylpiperidin-4-yl)oxy]-5-chloro-N-methyl-N-(1,3-thiazol-2-ylmethyl)benzamide
• 别名: 2-[(1-acetyl-4-piperidinyl)oxy]-5-chloro-N-methyl-N-(1,3-thiazol-2-ylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4275508
• LogD (pH = 7.4): 1.427742
• Log P: 1.4277445
• 摩尔折射率: 105.0681 cm^3
• 极化性: 40.21199 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: 0.77
• LOG S: -3.15
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5