1-({5-[1-(furan-3-ylmethyl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)-4-methylpiperazine

• ChemBase编号: 651017
• 分子式: C19H30N6O
• 平均质量: 358.4811
• 单一同位素质量: 358.24810961
• SMILES: n1(c(nnc1C1CCN(Cc2cocc2)CC1)CN1CCN(CC1)C)C
• Canonical SMILES: CN1CCN(CC1)Cc1nnc(n1C)C1CCN(CC1)Cc1cocc1
• InChI: InChI=1S/C19H30N6O/c1-22-8-10-25(11-9-22)14-18-20-21-19(23(18)2)17-3-6-24(7-4-17)13-16-5-12-26-15-16/h5,12,15,17H,3-4,6-11,13-14H2,1-2H3
• InChIKey: BKOIFIWYVOCLCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({5-[1-(furan-3-ylmethyl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)-4-methylpiperazine
• IUPAC传统名: 1-({5-[1-(furan-3-ylmethyl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl}methyl)-4-methylpiperazine
• 别名: 1-({5-[1-(3-furylmethyl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)-4-methylpiperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.452077
• LogD (pH = 7.4): -0.9403671
• Log P: 0.45409217
• 摩尔折射率: 105.3385 cm^3
• 极化性: 39.620514 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: 0.48
• LOG S: -1.22
• 极化表面积: 53.57 Å^2
• 可自由旋转的化学键: 5