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

• ChemBase编号: 841023
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: n1c(onc1C)c1cnc(N2C[C@H]([C@H](N3CCCCCC3)CC2)O)cc1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCCCCC1)c1ccc(cn1)c1onc(n1)C
• InChI: InChI=1S/C19H27N5O2/c1-14-21-19(26-22-14)15-6-7-18(20-12-15)24-11-8-16(17(25)13-24)23-9-4-2-3-5-10-23/h6-7,12,16-17,25H,2-5,8-11,13H2,1H3/t16-,17-/m1/s1
• InChIKey: AQGRBULGPRMGJS-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.207594
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0768205
• LogD (pH = 7.4): 0.24723025
• Log P: 2.4974163
• 摩尔折射率: 112.2765 cm^3
• 极化性: 38.670574 Å^3
• 极化表面积: 78.52 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: 6
• 质子供体: 1
• Log P: 2.33
• LOG S: -2.79
• 极化表面积: 78.52 Å^2
• 可自由旋转的化学键: 3