1-[3-(4-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-3-oxopropyl]pyrrolidin-2-one

• ChemBase编号: 758548
• 分子式: C18H30N6O2
• 平均质量: 362.4698
• 单一同位素质量: 362.24302423
• SMILES: n1(c(nnc1C1CCN(C(=O)CCN2C(=O)CCC2)CC1)CN(C)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCN(CC1)C(=O)CCN1CCCC1=O)C
• InChI: InChI=1S/C18H30N6O2/c1-21(2)13-15-19-20-18(22(15)3)14-6-10-24(11-7-14)17(26)8-12-23-9-4-5-16(23)25/h14H,4-13H2,1-3H3
• InChIKey: VJLGGYLLFTXXFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.4873362
• LogD (pH = 7.4): -1.4997824
• Log P: -1.4484432
• 摩尔折射率: 101.7285 cm^3
• 极化性: 38.164715 Å^3
• 极化表面积: 74.57 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: 5
• 质子供体: 0
• Log P: -0.68
• LOG S: -2.57
• 极化表面积: 74.57 Å^2
• 可自由旋转的化学键: 6