1-methyl-4-[(4-methyl-5-{1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methyl]piperazine

• ChemBase编号: 431591
• 分子式: C20H32N6O
• 平均质量: 372.50768
• 单一同位素质量: 372.26375967
• SMILES: n1(c(nnc1C1CCN(Cc2oc(cc2)C)CC1)CN1CCN(CC1)C)C
• Canonical SMILES: CN1CCN(CC1)Cc1nnc(n1C)C1CCN(CC1)Cc1ccc(o1)C
• InChI: InChI=1S/C20H32N6O/c1-16-4-5-18(27-16)14-25-8-6-17(7-9-25)20-22-21-19(24(20)3)15-26-12-10-23(2)11-13-26/h4-5,17H,6-15H2,1-3H3
• InChIKey: GRONMBDINZYJCY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.4839697
• LogD (pH = 7.4): -0.9759808
• Log P: 0.57365465
• 摩尔折射率: 110.3657 cm^3
• 极化性: 41.386208 Å^3
• 极化表面积: 53.57 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: 0
• Log P: 0.94
• LOG S: -1.71
• 极化表面积: 53.57 Å^2
• 可自由旋转的化学键: 5