(3R,4R)-1-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-3-ol

• ChemBase编号: 534024
• 分子式: C27H35FN4O
• 平均质量: 450.5914032
• 单一同位素质量: 450.27948998
• SMILES: c1([nH]c2c(c1C)cc(cc2)F)CN1C[C@H]([C@H](N2CCN(CC2)CCc2ccccc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCN(CC1)CCc1ccccc1)Cc1[nH]c2c(c1C)cc(cc2)F
• InChI: InChI=1S/C27H35FN4O/c1-20-23-17-22(28)7-8-24(23)29-25(20)18-31-12-10-26(27(33)19-31)32-15-13-30(14-16-32)11-9-21-5-3-2-4-6-21/h2-8,17,26-27,29,33H,9-16,18-19H2,1H3/t26-,27-/m1/s1
• InChIKey: QYVUMFQOZYJGKN-KAYWLYCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.222048
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5515264
• LogD (pH = 7.4): 1.8697845
• Log P: 3.7862945
• 摩尔折射率: 132.7882 cm^3
• 极化性: 52.324226 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: 3.47
• LOG S: -3.5
• 极化表面积: 45.74 Å^2
• 可自由旋转的化学键: 6