2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-5-methoxy-N-[1-(thiophen-3-yl)propan-2-yl]benzamide

• ChemBase编号: 317233
• 分子式: C24H30N2O4S
• 平均质量: 442.571
• 单一同位素质量: 442.19262845
• SMILES: c1(C(=O)NC(Cc2cscc2)C)c(OC2CCN(C(=O)C3CC3)CC2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)NC(Cc1cscc1)C)OC1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C24H30N2O4S/c1-16(13-17-9-12-31-15-17)25-23(27)21-14-20(29-2)5-6-22(21)30-19-7-10-26(11-8-19)24(28)18-3-4-18/h5-6,9,12,14-16,18-19H,3-4,7-8,10-11,13H2,1-2H3,(H,25,27)
• InChIKey: AGCAIFYZENEUNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-5-methoxy-N-[1-(thiophen-3-yl)propan-2-yl]benzamide
• IUPAC传统名: 2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-5-methoxy-N-[1-(thiophen-3-yl)propan-2-yl]benzamide
• 别名: 2-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}-5-methoxy-N-[1-methyl-2-(3-thienyl)ethyl]benzamide

理论计算性质

Provided by Chembridge

• LOG S: -5.41
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1
• Log P: 2.08

JChem

• 摩尔折射率: 120.9732 cm^3
• 极化性: 46.47324 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
• Acid pKa: 13.834764
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9758673
• LogD (pH = 7.4): 2.9758675
• Log P: 2.9758677