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

• ChemBase编号: 477131
• 分子式: C20H23ClN2O3S
• 平均质量: 406.92622
• 单一同位素质量: 406.11179129
• SMILES: c1(C(=O)NCc2sc(cc2)C)c(OC2CCN(C(=O)C)CC2)ccc(c1)Cl
• Canonical SMILES: Clc1ccc(c(c1)C(=O)NCc1ccc(s1)C)OC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C20H23ClN2O3S/c1-13-3-5-17(27-13)12-22-20(25)18-11-15(21)4-6-19(18)26-16-7-9-23(10-8-16)14(2)24/h3-6,11,16H,7-10,12H2,1-2H3,(H,22,25)
• InChIKey: PCQCBOLKGJKILS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.560455
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0308511
• LogD (pH = 7.4): 3.0308511
• Log P: 3.0308514
• 摩尔折射率: 107.5822 cm^3
• 极化性: 40.973526 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 2.61
• LOG S: -5.68
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5