1-[(5-methylfuran-2-yl)methyl]-4-[4-(piperidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]piperidine

• ChemBase编号: 519033
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c1(nnn(c1)C1CCN(Cc2oc(cc2)C)CC1)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1nnn(c1)C1CCN(CC1)Cc1ccc(o1)C)N1CCCCC1
• InChI: InChI=1S/C19H27N5O2/c1-15-5-6-17(26-15)13-22-11-7-16(8-12-22)24-14-18(20-21-24)19(25)23-9-3-2-4-10-23/h5-6,14,16H,2-4,7-13H2,1H3
• InChIKey: RGYGQURBCFBYRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-methylfuran-2-yl)methyl]-4-[4-(piperidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]piperidine
• IUPAC传统名: 1-[(5-methylfuran-2-yl)methyl]-4-[4-(piperidine-1-carbonyl)-1,2,3-triazol-1-yl]piperidine
• 别名: 1-[(5-methyl-2-furyl)methyl]-4-[4-(1-piperidinylcarbonyl)-1H-1,2,3-triazol-1-yl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0648555
• LogD (pH = 7.4): 0.70926005
• Log P: 1.5655261
• 摩尔折射率: 111.5645 cm^3
• 极化性: 37.596497 Å^3
• 极化表面积: 67.4 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: 6
• 质子供体: 0
• Log P: 1.1
• LOG S: -3.29
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 4