(3R,4R)-1-{[2-methyl-1-(2-methylpropyl)-1H-indol-3-yl]methyl}-4-(4-methylpiperazin-1-yl)piperidin-3-ol

• ChemBase编号: 358548
• 分子式: C24H38N4O
• 平均质量: 398.58472
• 单一同位素质量: 398.30456186
• SMILES: n1(c(c(c2c1cccc2)CN1C[C@H]([C@H](N2CCN(CC2)C)CC1)O)C)CC(C)C
• Canonical SMILES: CC(Cn1c(C)c(c2c1cccc2)CN1CC[C@H]([C@@H](C1)O)N1CCN(CC1)C)C
• InChI: InChI=1S/C24H38N4O/c1-18(2)15-28-19(3)21(20-7-5-6-8-22(20)28)16-26-10-9-23(24(29)17-26)27-13-11-25(4)12-14-27/h5-8,18,23-24,29H,9-17H2,1-4H3/t23-,24-/m1/s1
• InChIKey: MIDYNXOPJHDOMJ-DNQXCXABSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.223337
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7110772
• LogD (pH = 7.4): 0.4274546
• Log P: 2.864576
• 摩尔折射率: 122.0761 cm^3
• 极化性: 48.640156 Å^3
• 极化表面积: 34.88 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: 5
• 质子供体: 1
• Log P: 2.98
• LOG S: -1.94
• 极化表面积: 34.88 Å^2
• 可自由旋转的化学键: 4