2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-5-methoxy-N-[(5-methylthiophen-2-yl)methyl]benzamide

• ChemBase编号: 748960
• 分子式: C23H28N2O4S
• 平均质量: 428.54442
• 单一同位素质量: 428.17697839
• SMILES: c1(C(=O)NCc2sc(cc2)C)c(OC2CCN(C(=O)C3CC3)CC2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)NCc1ccc(s1)C)OC1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C23H28N2O4S/c1-15-3-7-19(30-15)14-24-22(26)20-13-18(28-2)6-8-21(20)29-17-9-11-25(12-10-17)23(27)16-4-5-16/h3,6-8,13,16-17H,4-5,9-12,14H2,1-2H3,(H,24,26)
• InChIKey: PEFKXXFLFUBRQM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.583813
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0489314
• LogD (pH = 7.4): 3.0489314
• Log P: 3.0489316
• 摩尔折射率: 116.6398 cm^3
• 极化性: 44.56022 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: 2.15
• LOG S: -5.81
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6