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

• ChemBase编号: 495565
• 分子式: C21H27N3O2S
• 平均质量: 385.52298
• 单一同位素质量: 385.18239812
• SMILES: N1(C[C@H]([C@@H](CC1)N(CCc1ncccc1)C)O)Cc1scc(C#CCO)c1
• Canonical SMILES: OCC#Cc1csc(c1)CN1CC[C@H]([C@@H](C1)O)N(CCc1ccccn1)C
• InChI: InChI=1S/C21H27N3O2S/c1-23(10-7-18-6-2-3-9-22-18)20-8-11-24(15-21(20)26)14-19-13-17(16-27-19)5-4-12-25/h2-3,6,9,13,16,20-21,25-26H,7-8,10-12,14-15H2,1H3/t20-,21-/m1/s1
• InChIKey: PWSRBFHSTNQKBB-NHCUHLMSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.851672
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.5202513
• LogD (pH = 7.4): -0.18028948
• Log P: 1.695815
• 摩尔折射率: 107.1195 cm^3
• 极化性: 42.147877 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: 0.71
• LOG S: -2.54
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 8