1-[(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-hydroxypiperidin-1-yl]-2-methoxyethan-1-one

• ChemBase编号: 564223
• 分子式: C18H26FN3O3
• 平均质量: 351.4157432
• 单一同位素质量: 351.19581993
• SMILES: N1(C(=O)COC)C[C@H]([C@H](N2CCN(c3c(F)cccc3)CC2)CC1)O
• Canonical SMILES: COCC(=O)N1CC[C@H]([C@@H](C1)O)N1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C18H26FN3O3/c1-25-13-18(24)22-7-6-16(17(23)12-22)21-10-8-20(9-11-21)15-5-3-2-4-14(15)19/h2-5,16-17,23H,6-13H2,1H3/t16-,17-/m1/s1
• InChIKey: UXIQWGAALKZCRU-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-hydroxypiperidin-1-yl]-2-methoxyethan-1-one
• IUPAC传统名: 1-[(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-hydroxypiperidin-1-yl]-2-methoxyethanone
• 别名: (3R*,4R*)-4-[4-(2-fluorophenyl)-1-piperazinyl]-1-(methoxyacetyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.204747
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3655891
• LogD (pH = 7.4): 0.1936599
• Log P: 0.46039543
• 摩尔折射率: 94.0259 cm^3
• 极化性: 35.86609 Å^3
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.03
• LOG S: -2.64
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 4