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

• ChemBase编号: 474949
• 分子式: C21H26N2O4S
• 平均质量: 402.50714
• 单一同位素质量: 402.16132832
• SMILES: N1(C(=O)COC)CCC(CC1)Oc1ccc(C(=O)NCc2sc(cc2)C)cc1
• Canonical SMILES: COCC(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)NCc1ccc(s1)C
• InChI: InChI=1S/C21H26N2O4S/c1-15-3-8-19(28-15)13-22-21(25)16-4-6-17(7-5-16)27-18-9-11-23(12-10-18)20(24)14-26-2/h3-8,18H,9-14H2,1-2H3,(H,22,25)
• InChIKey: BSAKIYDLICKRGG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.912158
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.252685
• LogD (pH = 7.4): 2.252685
• Log P: 2.252685
• 摩尔折射率: 109.2308 cm^3
• 极化性: 41.62353 Å^3
• 极化表面积: 67.87 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: 4
• 质子供体: 1
• Log P: 2.16
• LOG S: -4.64
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6