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

• ChemBase编号: 465206
• 分子式: C19H35N5O
• 平均质量: 349.5141
• 单一同位素质量: 349.28416077
• SMILES: n1(c(=O)n(nc1CC1CCN(CC2CN(CCC2)CC)CC1)C)CC
• Canonical SMILES: CCN1CCCC(C1)CN1CCC(CC1)Cc1nn(c(=O)n1CC)C
• InChI: InChI=1S/C19H35N5O/c1-4-22-10-6-7-17(14-22)15-23-11-8-16(9-12-23)13-18-20-21(3)19(25)24(18)5-2/h16-17H,4-15H2,1-3H3
• InChIKey: YJWGNUIMDXPLLC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.07403
• LogD (pH = 7.4): -1.649501
• Log P: 1.8053006
• 摩尔折射率: 102.9279 cm^3
• 极化性: 39.661488 Å^3
• 极化表面积: 42.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.12
• LOG S: -3.56
• 极化表面积: 46.3 Å^2
• 可自由旋转的化学键: 6