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

• ChemBase编号: 767675
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: n1(c(nn(c1=O)C)C1CN(C(=O)c2ccc(cc2)CN)CCC1)CC
• Canonical SMILES: NCc1ccc(cc1)C(=O)N1CCCC(C1)c1nn(c(=O)n1CC)C
• InChI: InChI=1S/C18H25N5O2/c1-3-23-16(20-21(2)18(23)25)15-5-4-10-22(12-15)17(24)14-8-6-13(11-19)7-9-14/h6-9,15H,3-5,10-12,19H2,1-2H3
• InChIKey: JWSWOZKVMAUNOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[4-(aminomethyl)benzoyl]piperidin-3-yl}-4-ethyl-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-{1-[4-(aminomethyl)benzoyl]piperidin-3-yl}-4-ethyl-2-methyl-1,2,4-triazol-3-one
• 别名: 5-{1-[4-(aminomethyl)benzoyl]piperidin-3-yl}-4-ethyl-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: 1
• LogD (pH = 5.5): -1.8811505
• LogD (pH = 7.4): -0.8497927
• Log P: 1.0936722
• 摩尔折射率: 96.695 cm^3
• 极化性: 36.566486 Å^3
• 极化表面积: 82.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.86
• LOG S: -1.43
• 极化表面积: 86.15 Å^2
• 可自由旋转的化学键: 4