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

• ChemBase编号: 479057
• 分子式: C17H24N4OS
• 平均质量: 332.46366
• 单一同位素质量: 332.16708241
• SMILES: N1(C[C@H]([C@@H](CC1)N(CCc1ncccc1)C)O)Cc1nccs1
• Canonical SMILES: CN([C@@H]1CCN(C[C@H]1O)Cc1nccs1)CCc1ccccn1
• InChI: InChI=1S/C17H24N4OS/c1-20(9-5-14-4-2-3-7-18-14)15-6-10-21(12-16(15)22)13-17-19-8-11-23-17/h2-4,7-8,11,15-16,22H,5-6,9-10,12-13H2,1H3/t15-,16-/m1/s1
• InChIKey: KNAOATSFURMPMY-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-{methyl[2-(pyridin-2-yl)ethyl]amino}-1-(1,3-thiazol-2-ylmethyl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-{methyl[2-(pyridin-2-yl)ethyl]amino}-1-(1,3-thiazol-2-ylmethyl)piperidin-3-ol
• 别名: (3R*,4R*)-4-{methyl[2-(2-pyridinyl)ethyl]amino}-1-(1,3-thiazol-2-ylmethyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.223855
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6174233
• LogD (pH = 7.4): -0.9703454
• Log P: 0.8083986
• 摩尔折射率: 92.3172 cm^3
• 极化性: 36.239292 Å^3
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.6
• LOG S: -1.33
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 6