1-{4-[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]piperidin-1-yl}-2-methylpropan-1-one

• ChemBase编号: 552074
• 分子式: C20H29FN2O2
• 平均质量: 348.4548632
• 单一同位素质量: 348.2213064
• SMILES: N1(C[C@H]([C@@H](CC1)c1ccc(cc1)F)O)C1CCN(C(=O)C(C)C)CC1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc(cc1)F)C1CCN(CC1)C(=O)C(C)C
• InChI: InChI=1S/C20H29FN2O2/c1-14(2)20(25)22-10-7-17(8-11-22)23-12-9-18(19(24)13-23)15-3-5-16(21)6-4-15/h3-6,14,17-19,24H,7-13H2,1-2H3/t18-,19+/m0/s1
• InChIKey: JNTFYBYUTGWCHW-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]piperidin-1-yl}-2-methylpropan-1-one
• IUPAC传统名: 1-{4-[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]piperidin-1-yl}-2-methylpropan-1-one
• 别名: (3S*,4S*)-4-(4-fluorophenyl)-1'-isobutyryl-1,4'-bipiperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.476364
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0707729
• LogD (pH = 7.4): 0.54519117
• Log P: 2.1043334
• 摩尔折射率: 97.1983 cm^3
• 极化性: 37.586273 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 1.28
• LOG S: -2.84
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3