(3R,4R)-1-{[5-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}-4-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidin-3-ol

• ChemBase编号: 757351
• 分子式: C21H27N3O2S
• 平均质量: 385.52298
• 单一同位素质量: 385.18239812
• SMILES: s1c(ccc1C#CCO)CN1C[C@H]([C@@H](CC1)N(CCc1ncccc1)C)O
• Canonical SMILES: OCC#Cc1ccc(s1)CN1CC[C@H]([C@@H](C1)O)N(CCc1ccccn1)C
• InChI: InChI=1S/C21H27N3O2S/c1-23(12-9-17-5-2-3-11-22-17)20-10-13-24(16-21(20)26)15-19-8-7-18(27-19)6-4-14-25/h2-3,5,7-8,11,20-21,25-26H,9-10,12-16H2,1H3/t20-,21-/m1/s1
• InChIKey: SLMKCHKGCNZRCB-NHCUHLMSSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-{[5-(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-{[5-(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-{[5-(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: 13.80265
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.306088
• LogD (pH = 7.4): -0.028225692
• Log P: 1.8282543
• 摩尔折射率: 106.9036 cm^3
• 极化性: 42.158062 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: -2.63
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 8