(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-(3-methylfuran-2-carbonyl)piperidin-3-ol

• ChemBase编号: 737667
• 分子式: C21H26FN3O3
• 平均质量: 387.4478432
• 单一同位素质量: 387.19581993
• SMILES: C(=O)(N1C[C@H]([C@H](N2CCN(c3c(F)cccc3)CC2)CC1)O)c1c(cco1)C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1F)C(=O)c1occc1C
• InChI: InChI=1S/C21H26FN3O3/c1-15-7-13-28-20(15)21(27)25-8-6-18(19(26)14-25)24-11-9-23(10-12-24)17-5-3-2-4-16(17)22/h2-5,7,13,18-19,26H,6,8-12,14H2,1H3/t18-,19-/m1/s1
• InChIKey: XGBJJOJDESLRKL-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-(3-methylfuran-2-carbonyl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-(3-methylfuran-2-carbonyl)piperidin-3-ol
• 别名: (3R*,4R*)-4-[4-(2-fluorophenyl)-1-piperazinyl]-1-(3-methyl-2-furoyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.204148
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.31645104
• LogD (pH = 7.4): 1.8317434
• Log P: 2.0623593
• 摩尔折射率: 105.6751 cm^3
• 极化性: 39.500298 Å^3
• 极化表面积: 60.16 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: 1
• Log P: 1.73
• LOG S: -3.72
• 极化表面积: 60.16 Å^2
• 可自由旋转的化学键: 3