(3R,4R)-1-[(2-methyl-1H-indol-3-yl)methyl]-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-3-ol

• ChemBase编号: 474045
• 分子式: C27H36N4O
• 平均质量: 432.60094
• 单一同位素质量: 432.28891179
• SMILES: c1(c([nH]c2c1cccc2)C)CN1C[C@H]([C@H](N2CCN(CC2)CCc2ccccc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCN(CC1)CCc1ccccc1)Cc1c(C)[nH]c2c1cccc2
• InChI: InChI=1S/C27H36N4O/c1-21-24(23-9-5-6-10-25(23)28-21)19-30-14-12-26(27(32)20-30)31-17-15-29(16-18-31)13-11-22-7-3-2-4-8-22/h2-10,26-28,32H,11-20H2,1H3/t26-,27-/m1/s1
• InChIKey: MIEKCERQGUEXMF-KAYWLYCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.218605
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.5243087
• LogD (pH = 7.4): 0.66273826
• Log P: 3.4097311
• 摩尔折射率: 132.8028 cm^3
• 极化性: 52.74061 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: 3.16
• LOG S: -2.98
• 极化表面积: 45.74 Å^2
• 可自由旋转的化学键: 6