(3R,4R)-1-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol

• ChemBase编号: 463027
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: n1c(onc1C)c1cnc(N2C[C@H]([C@H](N3CCN(CC3)C)CC2)O)cc1
• Canonical SMILES: CN1CCN(CC1)[C@@H]1CCN(C[C@H]1O)c1ccc(cn1)c1onc(n1)C
• InChI: InChI=1S/C18H26N6O2/c1-13-20-18(26-21-13)14-3-4-17(19-11-14)24-6-5-15(16(25)12-24)23-9-7-22(2)8-10-23/h3-4,11,15-16,25H,5-10,12H2,1-2H3/t15-,16-/m1/s1
• InChIKey: XTMUZMNHKACKFK-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol
• 别名: (3R*,4R*)-1-[5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-4-(4-methyl-1-piperazinyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.207208
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.7085559
• LogD (pH = 7.4): 0.13925041
• Log P: 1.1092063
• 摩尔折射率: 111.5836 cm^3
• 极化性: 38.360638 Å^3
• 极化表面积: 81.76 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.17
• LOG S: -0.66
• 极化表面积: 81.76 Å^2
• 可自由旋转的化学键: 3