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

• ChemBase编号: 676578
• 分子式: C25H32N2O4
• 平均质量: 424.53258
• 单一同位素质量: 424.23620751
• SMILES: c1(C(=O)NC(c2ccccc2)CCC)c(OC2CCN(C(=O)C)CC2)ccc(c1)OC
• Canonical SMILES: CCCC(c1ccccc1)NC(=O)c1cc(OC)ccc1OC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C25H32N2O4/c1-4-8-23(19-9-6-5-7-10-19)26-25(29)22-17-21(30-3)11-12-24(22)31-20-13-15-27(16-14-20)18(2)28/h5-7,9-12,17,20,23H,4,8,13-16H2,1-3H3,(H,26,29)
• InChIKey: ITXNEOOUDSOHSH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.806336
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0940592
• LogD (pH = 7.4): 3.0940592
• Log P: 3.0940592
• 摩尔折射率: 120.8382 cm^3
• 极化性: 46.682957 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.01
• LOG S: -4.83
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5