3-[(3R,4S)-1-[(3-chloro-2,6-difluorophenyl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol

• ChemBase编号: 838874
• 分子式: C20H30ClF2N3O
• 平均质量: 401.9215064
• 单一同位素质量: 401.20454672
• SMILES: c1(c(c(ccc1F)Cl)F)CN1C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)Cc1c(F)ccc(c1F)Cl
• InChI: InChI=1S/C20H30ClF2N3O/c1-24-8-10-26(11-9-24)19-6-7-25(13-15(19)3-2-12-27)14-16-18(22)5-4-17(21)20(16)23/h4-5,15,19,27H,2-3,6-14H2,1H3/t15-,19+/m1/s1
• InChIKey: YEGYREJSKPAUCR-BEFAXECRSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-[(3-chloro-2,6-difluorophenyl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-[(3-chloro-2,6-difluorophenyl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-1-(3-chloro-2,6-difluorobenzyl)-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): -1.4683577
• LogD (pH = 7.4): 0.9659184
• Log P: 2.6097991
• 摩尔折射率: 106.8866 cm^3
• 极化性: 41.091366 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: 1.76
• LOG S: -2.62
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 6