(3R,4R)-1-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}-4-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidin-3-ol

• ChemBase编号: 739116
• 分子式: C25H33N3O2
• 平均质量: 407.54842
• 单一同位素质量: 407.25727731
• SMILES: C(#Cc1ccc(CN2C[C@H]([C@@H](CC2)N(CCc2ncccc2)C)O)cc1)C(O)(C)C
• Canonical SMILES: CN([C@@H]1CCN(C[C@H]1O)Cc1ccc(cc1)C#CC(O)(C)C)CCc1ccccn1
• InChI: InChI=1S/C25H33N3O2/c1-25(2,30)14-11-20-7-9-21(10-8-20)18-28-17-13-23(24(29)19-28)27(3)16-12-22-6-4-5-15-26-22/h4-10,15,23-24,29-30H,12-13,16-19H2,1-3H3/t23-,24-/m1/s1
• InChIKey: LPHHSEZIQTUGSF-DNQXCXABSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}-4-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}-4-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidin-3-ol
• 别名: (3R*,4R*)-1-[4-(3-hydroxy-3-methyl-1-butyn-1-yl)benzyl]-4-{methyl[2-(2-pyridinyl)ethyl]amino}-3-piperidinol

理论计算性质

JChem

• Acid pKa: 13.598576
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8385056
• LogD (pH = 7.4): 0.57373697
• Log P: 2.4800854
• 摩尔折射率: 119.2866 cm^3
• 极化性: 47.19637 Å^3
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.77
• LOG S: -3.86
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 8