2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxy-N-(oxan-4-yl)benzamide

• ChemBase编号: 453156
• 分子式: C23H34N2O4
• 平均质量: 402.52706
• 单一同位素质量: 402.25185758
• SMILES: c1(C(=O)NC2CCOCC2)c(OC2CCN(CC2)C2CCCC2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)NC1CCOCC1)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C23H34N2O4/c1-27-20-6-7-22(21(16-20)23(26)24-17-10-14-28-15-11-17)29-19-8-12-25(13-9-19)18-4-2-3-5-18/h6-7,16-19H,2-5,8-15H2,1H3,(H,24,26)
• InChIKey: JHIRWFMQBNOBCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxy-N-(oxan-4-yl)benzamide
• IUPAC传统名: 2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxy-N-(oxan-4-yl)benzamide
• 别名: 2-[(1-cyclopentyl-4-piperidinyl)oxy]-5-methoxy-N-(tetrahydro-2H-pyran-4-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.833187
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.298041
• LogD (pH = 7.4): 0.022287019
• Log P: 2.0749137
• 摩尔折射率: 113.2993 cm^3
• 极化性: 44.015858 Å^3
• 极化表面积: 60.03 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: 1.92
• LOG S: -4.1
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 5