(3R,4R)-4-[4-(pyridin-2-yl)piperazin-1-yl]-1-(1,3-thiazol-2-ylmethyl)piperidin-3-ol

• ChemBase编号: 488399
• 分子式: C18H25N5OS
• 平均质量: 359.489
• 单一同位素质量: 359.17798145
• SMILES: N1(c2ncccc2)CCN([C@H]2[C@@H](CN(Cc3nccs3)CC2)O)CC1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccn1)Cc1nccs1
• InChI: InChI=1S/C18H25N5OS/c24-16-13-21(14-18-20-6-12-25-18)7-4-15(16)22-8-10-23(11-9-22)17-3-1-2-5-19-17/h1-3,5-6,12,15-16,24H,4,7-11,13-14H2/t15-,16-/m1/s1
• InChIKey: UEUNKILICRQUFK-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.223087
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7492876
• LogD (pH = 7.4): 0.33602503
• Log P: 1.0981381
• 摩尔折射率: 100.3895 cm^3
• 极化性: 38.575146 Å^3
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.31
• LOG S: -1.75
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 4