2-{[1-(3-cyclopentylpropyl)piperidin-4-yl]oxy}-4-methoxy-N-(2-methoxyethyl)benzamide

• ChemBase编号: 594782
• 分子式: C24H38N2O4
• 平均质量: 418.56952
• 单一同位素质量: 418.28315771
• SMILES: c1(c(cc(cc1)OC)OC1CCN(CC1)CCCC1CCCC1)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1ccc(cc1OC1CCN(CC1)CCCC1CCCC1)OC
• InChI: InChI=1S/C24H38N2O4/c1-28-17-13-25-24(27)22-10-9-21(29-2)18-23(22)30-20-11-15-26(16-12-20)14-5-8-19-6-3-4-7-19/h9-10,18-20H,3-8,11-17H2,1-2H3,(H,25,27)
• InChIKey: IUXNAZPFOMIZAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[1-(3-cyclopentylpropyl)piperidin-4-yl]oxy}-4-methoxy-N-(2-methoxyethyl)benzamide
• IUPAC传统名: 2-{[1-(3-cyclopentylpropyl)piperidin-4-yl]oxy}-4-methoxy-N-(2-methoxyethyl)benzamide
• 别名: 2-{[1-(3-cyclopentylpropyl)-4-piperidinyl]oxy}-4-methoxy-N-(2-methoxyethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.198498
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.029659456
• LogD (pH = 7.4): 1.5424682
• Log P: 3.1929486
• 摩尔折射率: 119.8771 cm^3
• 极化性: 46.581966 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.12
• LOG S: -4.8
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 9