4-(3-hydroxy-3-methylbutyl)-N-[(3R,4R)-4-(4-methylpiperazin-1-yl)oxolan-3-yl]benzamide

• ChemBase编号: 519028
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: N1([C@@H]2[C@@H](NC(=O)c3ccc(cc3)CCC(O)(C)C)COC2)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)[C@H]1COC[C@@H]1NC(=O)c1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C21H33N3O3/c1-21(2,26)9-8-16-4-6-17(7-5-16)20(25)22-18-14-27-15-19(18)24-12-10-23(3)11-13-24/h4-7,18-19,26H,8-15H2,1-3H3,(H,22,25)/t18-,19-/m0/s1
• InChIKey: IXFYZSUEYMQKBA-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-hydroxy-3-methylbutyl)-N-[(3R,4R)-4-(4-methylpiperazin-1-yl)oxolan-3-yl]benzamide
• IUPAC传统名: 4-(3-hydroxy-3-methylbutyl)-N-[(3R,4R)-4-(4-methylpiperazin-1-yl)oxolan-3-yl]benzamide
• 别名: 4-(3-hydroxy-3-methylbutyl)-N-[(3R*,4R*)-4-(4-methyl-1-piperazinyl)tetrahydro-3-furanyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.002338
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8040469
• LogD (pH = 7.4): 0.92784965
• Log P: 1.4773917
• 摩尔折射率: 107.7461 cm^3
• 极化性: 41.771233 Å^3
• 极化表面积: 65.04 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: 2
• Log P: 1.09
• LOG S: -2.87
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 6