(3S,4S)-4-(4-fluorophenyl)-1-(2,2,6,6-tetramethylpiperidin-4-yl)piperidin-3-ol

• ChemBase编号: 757759
• 分子式: C20H31FN2O
• 平均质量: 334.4713432
• 单一同位素质量: 334.24204184
• SMILES: N1(C2CC(NC(C2)(C)C)(C)C)C[C@H]([C@@H](CC1)c1ccc(cc1)F)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc(cc1)F)C1CC(C)(C)NC(C1)(C)C
• InChI: InChI=1S/C20H31FN2O/c1-19(2)11-16(12-20(3,4)22-19)23-10-9-17(18(24)13-23)14-5-7-15(21)8-6-14/h5-8,16-18,22,24H,9-13H2,1-4H3/t17-,18+/m0/s1
• InChIKey: VZOPYUQAZWJULF-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(4-fluorophenyl)-1-(2,2,6,6-tetramethylpiperidin-4-yl)piperidin-3-ol
• IUPAC传统名: (3S,4S)-4-(4-fluorophenyl)-1-(2,2,6,6-tetramethylpiperidin-4-yl)piperidin-3-ol
• 别名: (3S*,4S*)-4-(4-fluorophenyl)-2',2',6',6'-tetramethyl-1,4'-bipiperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.477118
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.3832204
• LogD (pH = 7.4): -1.3607006
• Log P: 2.6451724
• 摩尔折射率: 96.545 cm^3
• 极化性: 37.894356 Å^3
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.48
• LOG S: -3.6
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 2