3-[(3R,4S)-1-(5-fluoro-2-methoxybenzoyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol

• ChemBase编号: 442291
• 分子式: C21H32FN3O3
• 平均质量: 393.4954832
• 单一同位素质量: 393.24277012
• SMILES: C(=O)(c1c(ccc(c1)F)OC)N1C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)C(=O)c1cc(F)ccc1OC
• InChI: InChI=1S/C21H32FN3O3/c1-23-9-11-24(12-10-23)19-7-8-25(15-16(19)4-3-13-26)21(27)18-14-17(22)5-6-20(18)28-2/h5-6,14,16,19,26H,3-4,7-13,15H2,1-2H3/t16-,19+/m1/s1
• InChIKey: ZYXYJOZSZJZSPG-APWZRJJASA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-(5-fluoro-2-methoxybenzoyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-(5-fluoro-2-methoxybenzoyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-1-(5-fluoro-2-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): -2.0580173
• LogD (pH = 7.4): -0.40011978
• Log P: 1.0619769
• 摩尔折射率: 108.6577 cm^3
• 极化性: 41.514576 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: 0.25
• LOG S: -3.59
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 6