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

• ChemBase编号: 714598
• 分子式: C18H28ClFN4O
• 平均质量: 370.8925232
• 单一同位素质量: 370.19356744
• SMILES: N1(c2ncc(cc2F)Cl)C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)c1ncc(cc1F)Cl
• InChI: InChI=1S/C18H28ClFN4O/c1-22-6-8-23(9-7-22)17-4-5-24(13-14(17)3-2-10-25)18-16(20)11-15(19)12-21-18/h11-12,14,17,25H,2-10,13H2,1H3/t14-,17+/m1/s1
• InChIKey: FWNNRBALPOQTAK-PBHICJAKSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-(5-chloro-3-fluoropyridin-2-yl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-(5-chloro-3-fluoropyridin-2-yl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-1-(5-chloro-3-fluoropyridin-2-yl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 16.78565
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0959597
• LogD (pH = 7.4): 0.57041687
• Log P: 2.0105293
• 摩尔折射率: 100.7127 cm^3
• 极化性: 38.291824 Å^3
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.95
• LOG S: -1.71
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 5