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

• ChemBase编号: 838435
• 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)CN2C(=O)CCCC2)CC1)CN(C)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCN(CC1)C(=O)CN1CCCCC1=O)C
• InChI: InChI=1S/C18H30N6O2/c1-21(2)12-15-19-20-18(22(15)3)14-7-10-23(11-8-14)17(26)13-24-9-5-4-6-16(24)25/h14H,4-13H2,1-3H3
• InChIKey: SKJNMWCXNNORKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.478888
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.2797801
• LogD (pH = 7.4): -1.2922266
• Log P: -1.2408873
• 摩尔折射率: 101.6301 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: 5
• 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: -2.91
• 极化表面积: 74.57 Å^2
• 可自由旋转的化学键: 5