4-[(1-{1-[(4,5-dimethylfuran-2-yl)methyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)methyl]piperazin-2-one

• ChemBase编号: 468189
• 分子式: C19H28N6O2
• 平均质量: 372.46462
• 单一同位素质量: 372.22737417
• SMILES: n1n(cc(n1)CN1CC(=O)NCC1)C1CCN(Cc2oc(c(c2)C)C)CC1
• Canonical SMILES: O=C1NCCN(C1)Cc1nnn(c1)C1CCN(CC1)Cc1oc(c(c1)C)C
• InChI: InChI=1S/C19H28N6O2/c1-14-9-18(27-15(14)2)12-23-6-3-17(4-7-23)25-11-16(21-22-25)10-24-8-5-20-19(26)13-24/h9,11,17H,3-8,10,12-13H2,1-2H3,(H,20,26)
• InChIKey: LTVTZNMGDPBXSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-{1-[(4,5-dimethylfuran-2-yl)methyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)methyl]piperazin-2-one
• IUPAC传统名: 4-[(1-{1-[(4,5-dimethylfuran-2-yl)methyl]piperidin-4-yl}-1,2,3-triazol-4-yl)methyl]piperazin-2-one
• 别名: 4-[(1-{1-[(4,5-dimethyl-2-furyl)methyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)methyl]piperazin-2-one

理论计算性质

JChem

• 极化性: 39.24765 Å^3
• 极化表面积: 79.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.706939
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4800572
• LogD (pH = 7.4): -0.6886307
• Log P: 0.2907991
• 摩尔折射率: 114.8189 cm^3

Provided by Chembridge

• 极化表面积: 79.43 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 1
• Log P: 0.83
• LOG S: -2.63