4-[(1-acetylpiperidin-4-yl)oxy]-3-methoxy-N-(1-phenylcyclopropyl)benzamide

• ChemBase编号: 694150
• 分子式: C24H28N2O4
• 平均质量: 408.49012
• 单一同位素质量: 408.20490739
• SMILES: C1(NC(=O)c2cc(c(OC3CCN(C(=O)C)CC3)cc2)OC)(CC1)c1ccccc1
• Canonical SMILES: COc1cc(ccc1OC1CCN(CC1)C(=O)C)C(=O)NC1(CC1)c1ccccc1
• InChI: InChI=1S/C24H28N2O4/c1-17(27)26-14-10-20(11-15-26)30-21-9-8-18(16-22(21)29-2)23(28)25-24(12-13-24)19-6-4-3-5-7-19/h3-9,16,20H,10-15H2,1-2H3,(H,25,28)
• InChIKey: XOPNSZAPVPGMBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-acetylpiperidin-4-yl)oxy]-3-methoxy-N-(1-phenylcyclopropyl)benzamide
• IUPAC传统名: 4-[(1-acetylpiperidin-4-yl)oxy]-3-methoxy-N-(1-phenylcyclopropyl)benzamide
• 别名: 4-[(1-acetyl-4-piperidinyl)oxy]-3-methoxy-N-(1-phenylcyclopropyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.904781
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0997262
• LogD (pH = 7.4): 2.0997264
• Log P: 2.0997264
• 摩尔折射率: 114.3952 cm^3
• 极化性: 44.11575 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.71
• LOG S: -4.85
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5