3-[(3R,4S)-1-(2-fluoro-6-methoxybenzoyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol

• ChemBase编号: 829135
• 分子式: C21H32FN3O3
• 平均质量: 393.4954832
• 单一同位素质量: 393.24277012
• SMILES: C(=O)(N1C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCCO)c1c(F)cccc1OC
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)C(=O)c1c(F)cccc1OC
• InChI: InChI=1S/C21H32FN3O3/c1-23-10-12-24(13-11-23)18-8-9-25(15-16(18)5-4-14-26)21(27)20-17(22)6-3-7-19(20)28-2/h3,6-7,16,18,26H,4-5,8-15H2,1-2H3/t16-,18+/m1/s1
• InChIKey: TURDTZICTAHSSW-AEFFLSMTSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-(2-fluoro-6-methoxybenzoyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-(2-fluoro-6-methoxybenzoyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-1-(2-fluoro-6-methoxybenzoyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol

理论计算性质

JChem

• Acid pKa: 16.78565
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0437856
• LogD (pH = 7.4): -0.37714356
• Log P: 1.0619769
• 摩尔折射率: 108.6577 cm^3
• 极化性: 41.516113 Å^3
• 极化表面积: 56.25 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: 1
• Log P: -0.4
• LOG S: -3.04
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 6