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

• ChemBase编号: 652499
• 分子式: C18H29FN4O
• 平均质量: 336.4474632
• 单一同位素质量: 336.23253979
• SMILES: N1(c2ncccc2F)C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)c1ncccc1F
• InChI: InChI=1S/C18H29FN4O/c1-21-9-11-22(12-10-21)17-6-8-23(14-15(17)4-3-13-24)18-16(19)5-2-7-20-18/h2,5,7,15,17,24H,3-4,6,8-14H2,1H3/t15-,17+/m1/s1
• InChIKey: NOBDMFAPBSYMDK-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-(3-fluoropyridin-2-yl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-(3-fluoropyridin-2-yl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-1-(3-fluoropyridin-2-yl)-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): -1.7185739
• LogD (pH = 7.4): -0.04636055
• Log P: 1.4064847
• 摩尔折射率: 95.9079 cm^3
• 极化性: 36.385742 Å^3
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.41
• LOG S: -1.0
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 5