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

• ChemBase编号: 722988
• 分子式: C26H30N2O4
• 平均质量: 434.5274
• 单一同位素质量: 434.22055745
• SMILES: C1(NC(=O)c2c(OC3CCN(C(=O)C4CC4)CC3)ccc(c2)OC)(CC1)c1ccccc1
• Canonical SMILES: COc1ccc(c(c1)C(=O)NC1(CC1)c1ccccc1)OC1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C26H30N2O4/c1-31-21-9-10-23(32-20-11-15-28(16-12-20)25(30)18-7-8-18)22(17-21)24(29)27-26(13-14-26)19-5-3-2-4-6-19/h2-6,9-10,17-18,20H,7-8,11-16H2,1H3,(H,27,29)
• InChIKey: YWCWKQUHEACRSK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.916407
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8795223
• LogD (pH = 7.4): 2.8795226
• Log P: 2.8795228
• 摩尔折射率: 121.7944 cm^3
• 极化性: 47.06988 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: 2.34
• LOG S: -5.76
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6