2-[(1-acetylpiperidin-4-yl)oxy]-5-methoxy-N-(oxolan-2-ylmethyl)benzamide

• ChemBase编号: 849773
• 分子式: C20H28N2O5
• 平均质量: 376.44672
• 单一同位素质量: 376.19982201
• SMILES: c1(C(=O)NCC2OCCC2)c(OC2CCN(C(=O)C)CC2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)NCC1CCCO1)OC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C20H28N2O5/c1-14(23)22-9-7-15(8-10-22)27-19-6-5-16(25-2)12-18(19)20(24)21-13-17-4-3-11-26-17/h5-6,12,15,17H,3-4,7-11,13H2,1-2H3,(H,21,24)
• InChIKey: GRLCMZVPQOGHID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-acetylpiperidin-4-yl)oxy]-5-methoxy-N-(oxolan-2-ylmethyl)benzamide
• IUPAC传统名: 2-[(1-acetylpiperidin-4-yl)oxy]-5-methoxy-N-(oxolan-2-ylmethyl)benzamide
• 别名: 2-[(1-acetyl-4-piperidinyl)oxy]-5-methoxy-N-(tetrahydro-2-furanylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.69282
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.404509
• LogD (pH = 7.4): 0.40450895
• Log P: 0.40450913
• 摩尔折射率: 100.9365 cm^3
• 极化性: 38.944057 Å^3
• 极化表面积: 77.1 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: 5
• 质子供体: 1
• Log P: 0.32
• LOG S: -3.24
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 5