3-[(3R,4S)-1-[(4-fluoro-3-methylphenyl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol

• ChemBase编号: 428471
• 分子式: C21H34FN3O
• 平均质量: 363.5125632
• 单一同位素质量: 363.26859094
• SMILES: N1([C@@H]2[C@@H](CN(CC2)Cc2cc(c(cc2)F)C)CCCO)CCN(CC1)C
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)Cc1ccc(c(c1)C)F
• InChI: InChI=1S/C21H34FN3O/c1-17-14-18(5-6-20(17)22)15-24-8-7-21(19(16-24)4-3-13-26)25-11-9-23(2)10-12-25/h5-6,14,19,21,26H,3-4,7-13,15-16H2,1-2H3/t19-,21+/m1/s1
• InChIKey: IEDVWOFSTQFTMV-CTNGQTDRSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-[(4-fluoro-3-methylphenyl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-[(4-fluoro-3-methylphenyl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-1-(4-fluoro-3-methylbenzyl)-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: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.095592
• LogD (pH = 7.4): -0.004101325
• Log P: 2.376474
• 摩尔折射率: 106.9066 cm^3
• 极化性: 41.264153 Å^3
• 极化表面积: 29.95 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: 4
• 质子供体: 1
• Log P: 1.48
• LOG S: -2.11
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 6