4-ethyl-1-methyl-3-{1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidin-3-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 463630
• 分子式: C21H32N6O
• 平均质量: 384.51838
• 单一同位素质量: 384.26375967
• SMILES: n1(c(nn(c1=O)C)C1CN(C2CCN(Cc3cnccc3)CC2)CCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCCN(C1)C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C21H32N6O/c1-3-27-20(23-24(2)21(27)28)18-7-5-11-26(16-18)19-8-12-25(13-9-19)15-17-6-4-10-22-14-17/h4,6,10,14,18-19H,3,5,7-9,11-13,15-16H2,1-2H3
• InChIKey: DCQLCBAMXPOOCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-1-methyl-3-{1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidin-3-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-2-methyl-5-{1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidin-3-yl}-1,2,4-triazol-3-one
• 别名: 4-ethyl-2-methyl-5-[1'-(pyridin-3-ylmethyl)-1,4'-bipiperidin-3-yl]-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.6107304
• LogD (pH = 7.4): -0.061233442
• Log P: 1.4204417
• 摩尔折射率: 111.1867 cm^3
• 极化性: 42.82972 Å^3
• 极化表面积: 55.28 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: 5
• 质子供体: 0
• Log P: -0.31
• LOG S: -1.75
• 极化表面积: 59.19 Å^2
• 可自由旋转的化学键: 5