3-({4-[4-(aminomethyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}methyl)-7-methyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 644899
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)C)CN1CCC(n2nnc(c2)CN)CC1
• Canonical SMILES: NCc1nnn(c1)C1CCN(CC1)Cc1cc2ccc(cc2[nH]c1=O)C
• InChI: InChI=1S/C19H24N6O/c1-13-2-3-14-9-15(19(26)21-18(14)8-13)11-24-6-4-17(5-7-24)25-12-16(10-20)22-23-25/h2-3,8-9,12,17H,4-7,10-11,20H2,1H3,(H,21,26)
• InChIKey: OVVOWECDZJQPCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({4-[4-(aminomethyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}methyl)-7-methyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-({4-[4-(aminomethyl)-1,2,3-triazol-1-yl]piperidin-1-yl}methyl)-7-methyl-1H-quinolin-2-one
• 别名: 3-({4-[4-(aminomethyl)-1H-1,2,3-triazol-1-yl]-1-piperidinyl}methyl)-7-methyl-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 13.559492
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.3259254
• LogD (pH = 7.4): -0.8997747
• Log P: 0.9981966
• 摩尔折射率: 114.9116 cm^3
• 极化性: 38.571827 Å^3
• 极化表面积: 89.07 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: 5
• 质子供体: 2
• Log P: -0.56
• LOG S: -2.6
• 极化表面积: 92.83 Å^2
• 可自由旋转的化学键: 4