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

• ChemBase编号: 856551
• 分子式: C19H28N6O2
• 平均质量: 372.46462
• 单一同位素质量: 372.22737417
• SMILES: c1(nc(on1)CCC)N1C[C@H]([C@H](N2CCN(c3ncccc3)CC2)CC1)O
• Canonical SMILES: CCCc1onc(n1)N1CC[C@H]([C@@H](C1)O)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C19H28N6O2/c1-2-5-18-21-19(22-27-18)25-9-7-15(16(26)14-25)23-10-12-24(13-11-23)17-6-3-4-8-20-17/h3-4,6,8,15-16,26H,2,5,7,9-14H2,1H3/t15-,16-/m1/s1
• InChIKey: MGZDZWKPEMVIJJ-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.204341
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.08638454
• LogD (pH = 7.4): 1.8471148
• Log P: 2.157807
• 摩尔折射率: 105.9707 cm^3
• 极化性: 39.14175 Å^3
• 极化表面积: 81.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.57
• LOG S: -1.39
• 极化表面积: 81.76 Å^2
• 可自由旋转的化学键: 5