(3R,4R)-1-[(7-chloro-3-methyl-1H-indol-2-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol

• ChemBase编号: 358172
• 分子式: C20H29ClN4O
• 平均质量: 376.92346
• 单一同位素质量: 376.20298925
• SMILES: c1([nH]c2c(c1C)cccc2Cl)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)cccc2Cl
• InChI: InChI=1S/C20H29ClN4O/c1-14-15-4-3-5-16(21)20(15)22-17(14)12-24-7-6-18(19(26)13-24)25-10-8-23(2)9-11-25/h3-5,18-19,22,26H,6-13H2,1-2H3/t18-,19-/m1/s1
• InChIKey: FRJMJLKNQGXMEM-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[(7-chloro-3-methyl-1H-indol-2-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-[(7-chloro-3-methyl-1H-indol-2-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol
• 别名: (3R*,4R*)-1-[(7-chloro-3-methyl-1H-indol-2-yl)methyl]-4-(4-methyl-1-piperazinyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.208106
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.2889354
• LogD (pH = 7.4): 0.8216924
• Log P: 2.2345028
• 摩尔折射率: 108.009 cm^3
• 极化性: 43.18298 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: -1.79
• 极化表面积: 45.74 Å^2
• 可自由旋转的化学键: 3