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

• ChemBase编号: 772811
• 分子式: C20H29ClN4O
• 平均质量: 376.92346
• 单一同位素质量: 376.20298925
• SMILES: c1([nH]c2c(c1C)cc(cc2)Cl)CN1C[C@H]([C@H](N2CCN(CC2)C)CC1)O
• Canonical SMILES: CN1CCN(CC1)[C@@H]1CCN(C[C@H]1O)Cc1[nH]c2c(c1C)cc(cc2)Cl
• InChI: InChI=1S/C20H29ClN4O/c1-14-16-11-15(21)3-4-17(16)22-18(14)12-24-6-5-19(20(26)13-24)25-9-7-23(2)8-10-25/h3-4,11,19-20,22,26H,5-10,12-13H2,1-2H3/t19-,20-/m1/s1
• InChIKey: GVPJIBPOJYFWHI-WOJBJXKFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.22156
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.7964635
• LogD (pH = 7.4): 0.50457335
• Log P: 2.2345028
• 摩尔折射率: 108.009 cm^3
• 极化性: 43.163544 Å^3
• 极化表面积: 45.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.98
• LOG S: -1.83
• 极化表面积: 45.74 Å^2
• 可自由旋转的化学键: 3