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

• ChemBase编号: 774079
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: C(=O)(N[C@@H]1[C@@H](N2CCN(CC2)C)COC1)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: CN1CCN(CC1)[C@H]1COC[C@@H]1NC(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C21H33N3O3/c1-21(2,26)8-7-16-5-4-6-17(13-16)20(25)22-18-14-27-15-19(18)24-11-9-23(3)10-12-24/h4-6,13,18-19,26H,7-12,14-15H2,1-3H3,(H,22,25)/t18-,19-/m0/s1
• InChIKey: VYQJRAXIKQIUSZ-OALUTQOASA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.91169
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8040198
• LogD (pH = 7.4): 0.9278704
• Log P: 1.4773917
• 摩尔折射率: 107.7461 cm^3
• 极化性: 41.77127 Å^3
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 6

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