3-(3-hydroxy-3-methylbutyl)-N-[1-(oxolan-2-ylmethyl)piperidin-4-yl]benzamide

• ChemBase编号: 536408
• 分子式: C22H34N2O3
• 平均质量: 374.51696
• 单一同位素质量: 374.25694296
• SMILES: C(=O)(NC1CCN(CC2OCCC2)CC1)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)NC1CCN(CC1)CC1CCCO1
• InChI: InChI=1S/C22H34N2O3/c1-22(2,26)11-8-17-5-3-6-18(15-17)21(25)23-19-9-12-24(13-10-19)16-20-7-4-14-27-20/h3,5-6,15,19-20,26H,4,7-14,16H2,1-2H3,(H,23,25)
• InChIKey: YCNRYXJOLOUZQQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.946585
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7685997
• LogD (pH = 7.4): 0.97099024
• Log P: 2.1559892
• 摩尔折射率: 108.9678 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: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.34
• LOG S: -3.08
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 7