2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxy-N-(oxolan-3-ylmethyl)benzamide

• ChemBase编号: 342172
• 分子式: C23H34N2O4
• 平均质量: 402.52706
• 单一同位素质量: 402.25185758
• SMILES: c1(C(=O)NCC2COCC2)c(OC2CCN(CC2)C2CCCC2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)NCC1CCOC1)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C23H34N2O4/c1-27-20-6-7-22(21(14-20)23(26)24-15-17-10-13-28-16-17)29-19-8-11-25(12-9-19)18-4-2-3-5-18/h6-7,14,17-19H,2-5,8-13,15-16H2,1H3,(H,24,26)
• InChIKey: YTTFOZLBALDURK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxy-N-(oxolan-3-ylmethyl)benzamide
• IUPAC传统名: 2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxy-N-(oxolan-3-ylmethyl)benzamide
• 别名: 2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxy-N-(tetrahydrofuran-3-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.723617
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2404836
• LogD (pH = 7.4): 0.07975829
• Log P: 2.1325026
• 摩尔折射率: 113.4175 cm^3
• 极化性: 44.01589 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.23
• LOG S: -4.04
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 7