3-(3-hydroxy-3-methylbutyl)-N-[1-(oxan-4-yl)piperidin-4-yl]benzamide

• ChemBase编号: 545238
• 分子式: C22H34N2O3
• 平均质量: 374.51696
• 单一同位素质量: 374.25694296
• SMILES: C(=O)(NC1CCN(CC1)C1CCOCC1)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)NC1CCN(CC1)C1CCOCC1
• InChI: InChI=1S/C22H34N2O3/c1-22(2,26)11-6-17-4-3-5-18(16-17)21(25)23-19-7-12-24(13-8-19)20-9-14-27-15-10-20/h3-5,16,19-20,26H,6-15H2,1-2H3,(H,23,25)
• InChIKey: GNBVRTIDRZQILF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-3-methylbutyl)-N-[1-(oxan-4-yl)piperidin-4-yl]benzamide
• IUPAC传统名: 3-(3-hydroxy-3-methylbutyl)-N-[1-(oxan-4-yl)piperidin-4-yl]benzamide
• 别名: 3-(3-hydroxy-3-methylbutyl)-N-[1-(tetrahydro-2H-pyran-4-yl)-4-piperidinyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.946586
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.64295
• LogD (pH = 7.4): -0.24698605
• Log P: 1.6985862
• 摩尔折射率: 109.1886 cm^3
• 极化性: 42.085022 Å^3
• 极化表面积: 61.8 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: 4
• 质子供体: 2
• Log P: 3.19
• LOG S: -4.65
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6