N-[(5-chlorothiophen-2-yl)methyl]-2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-5-methoxybenzamide

• ChemBase编号: 422800
• 分子式: C22H25ClN2O4S
• 平均质量: 448.9629
• 单一同位素质量: 448.12235597
• SMILES: c1(C(=O)NCc2sc(cc2)Cl)c(OC2CCN(C(=O)C3CC3)CC2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)NCc1ccc(s1)Cl)OC1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C22H25ClN2O4S/c1-28-16-4-6-19(18(12-16)21(26)24-13-17-5-7-20(23)30-17)29-15-8-10-25(11-9-15)22(27)14-2-3-14/h4-7,12,14-15H,2-3,8-11,13H2,1H3,(H,24,26)
• InChIKey: XEBFWQXGFCOEGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chlorothiophen-2-yl)methyl]-2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-5-methoxybenzamide
• IUPAC传统名: N-[(5-chlorothiophen-2-yl)methyl]-2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-5-methoxybenzamide
• 别名: N-[(5-chloro-2-thienyl)methyl]-2-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}-5-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 13.547128
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1731112
• LogD (pH = 7.4): 3.1731112
• Log P: 3.1731114
• 摩尔折射率: 115.5482 cm^3
• 极化性: 44.769485 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: 2.4
• LOG S: -6.0
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6