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

• ChemBase编号: 467959
• 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)c1ccc(cc1)CCC(O)(C)C
• Canonical SMILES: O=C(c1ccc(cc1)CCC(O)(C)C)NC1CCN(CC1)CC1CCCO1
• InChI: InChI=1S/C22H34N2O3/c1-22(2,26)12-9-17-5-7-18(8-6-17)21(25)23-19-10-13-24(14-11-19)16-20-4-3-15-27-20/h5-8,19-20,26H,3-4,9-16H2,1-2H3,(H,23,25)
• InChIKey: LNPDBQZLJNZLNY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.032965
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7738437
• LogD (pH = 7.4): 0.9643282
• Log P: 2.1559892
• 摩尔折射率: 108.9678 cm^3
• 极化性: 42.084984 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