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

• ChemBase编号: 740942
• 分子式: C23H35FN4O
• 平均质量: 402.5486032
• 单一同位素质量: 402.27948998
• SMILES: c1([nH]c2c(c1C)cc(cc2)F)CN1C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)Cc1[nH]c2c(c1C)cc(cc2)F
• InChI: InChI=1S/C23H35FN4O/c1-17-20-14-19(24)5-6-21(20)25-22(17)16-27-8-7-23(18(15-27)4-3-13-29)28-11-9-26(2)10-12-28/h5-6,14,18,23,25,29H,3-4,7-13,15-16H2,1-2H3/t18-,23+/m1/s1
• InChIKey: UTANTYJWWBFOGB-JPYJTQIMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.497034
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.1812387
• LogD (pH = 7.4): -0.15048738
• Log P: 2.395237
• 摩尔折射率: 117.8706 cm^3
• 极化性: 46.474274 Å^3
• 极化表面积: 45.74 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: 2
• Log P: 1.49
• LOG S: -2.4
• 极化表面积: 45.74 Å^2
• 可自由旋转的化学键: 6