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

• ChemBase编号: 598256
• 分子式: C19H35N5O2
• 平均质量: 365.5135
• 单一同位素质量: 365.27907539
• SMILES: n1(c(=O)n(nc1C1CCN(CC2CCN(CC2)CCOC)CC1)C)CC
• Canonical SMILES: COCCN1CCC(CC1)CN1CCC(CC1)c1nn(c(=O)n1CC)C
• InChI: InChI=1S/C19H35N5O2/c1-4-24-18(20-21(2)19(24)25)17-7-11-23(12-8-17)15-16-5-9-22(10-6-16)13-14-26-3/h16-17H,4-15H2,1-3H3
• InChIKey: DQVZRYNSSHAFTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-(1-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}piperidin-4-yl)-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-5-(1-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}piperidin-4-yl)-2-methyl-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-(1-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}piperidin-4-yl)-2-methyl-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): -5.3049874
• LogD (pH = 7.4): -2.644088
• Log P: 1.1713588
• 摩尔折射率: 104.7465 cm^3
• 极化性: 40.359722 Å^3
• 极化表面积: 51.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.28
• LOG S: -2.94
• 极化表面积: 55.53 Å^2
• 可自由旋转的化学键: 7