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

• ChemBase编号: 705007
• 分子式: C21H32N6O2
• 平均质量: 400.51778
• 单一同位素质量: 400.25867429
• SMILES: n1(c(nn(c1=O)CCN(C)C)C1CN(C(=O)c2ccc(cc2)CN)CCC1)CC
• Canonical SMILES: NCc1ccc(cc1)C(=O)N1CCCC(C1)c1nn(c(=O)n1CC)CCN(C)C
• InChI: InChI=1S/C21H32N6O2/c1-4-26-19(23-27(21(26)29)13-12-24(2)3)18-6-5-11-25(15-18)20(28)17-9-7-16(14-22)8-10-17/h7-10,18H,4-6,11-15,22H2,1-3H3
• InChIKey: LLERUYGAKMXJKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[4-(aminomethyl)benzoyl]piperidin-3-yl}-1-[2-(dimethylamino)ethyl]-4-ethyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-{1-[4-(aminomethyl)benzoyl]piperidin-3-yl}-2-[2-(dimethylamino)ethyl]-4-ethyl-1,2,4-triazol-3-one
• 别名: 5-{1-[4-(aminomethyl)benzoyl]piperidin-3-yl}-2-[2-(dimethylamino)ethyl]-4-ethyl-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: 1
• LogD (pH = 5.5): -4.370596
• LogD (pH = 7.4): -1.5709243
• Log P: 1.1123167
• 摩尔折射率: 114.7141 cm^3
• 极化性: 43.610325 Å^3
• 极化表面积: 85.48 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: 1
• Log P: -1.7
• LOG S: -1.98
• 极化表面积: 89.39 Å^2
• 可自由旋转的化学键: 7