4-{[1-(3-methoxypropanoyl)piperidin-4-yl]oxy}-N-[(5-methylthiophen-2-yl)methyl]benzamide

• ChemBase编号: 419903
• 分子式: C22H28N2O4S
• 平均质量: 416.53372
• 单一同位素质量: 416.17697839
• SMILES: N1(C(=O)CCOC)CCC(CC1)Oc1ccc(C(=O)NCc2sc(cc2)C)cc1
• Canonical SMILES: COCCC(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)NCc1ccc(s1)C
• InChI: InChI=1S/C22H28N2O4S/c1-16-3-8-20(29-16)15-23-22(26)17-4-6-18(7-5-17)28-19-9-12-24(13-10-19)21(25)11-14-27-2/h3-8,19H,9-15H2,1-2H3,(H,23,26)
• InChIKey: IPBYXSXGGFIHRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(3-methoxypropanoyl)piperidin-4-yl]oxy}-N-[(5-methylthiophen-2-yl)methyl]benzamide
• IUPAC传统名: 4-{[1-(3-methoxypropanoyl)piperidin-4-yl]oxy}-N-[(5-methylthiophen-2-yl)methyl]benzamide
• 别名: 4-{[1-(3-methoxypropanoyl)-4-piperidinyl]oxy}-N-[(5-methyl-2-thienyl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.912164
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4896977
• LogD (pH = 7.4): 2.489698
• Log P: 2.489698
• 摩尔折射率: 113.9302 cm^3
• 极化性: 43.458557 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.36
• LOG S: -5.26
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7