N3-[2-(dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-N1,N1-dimethylpiperidine-1,3-dicarboxamide

• ChemBase编号: 732155
• 分子式: C15H26N6O2
• 平均质量: 322.40594
• 单一同位素质量: 322.2117241
• SMILES: n1c(n(nc1C)CCNC(=O)C1CN(C(=O)N(C)C)CCC1)C
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N(C)C)NCCn1nc(nc1C)C
• InChI: InChI=1S/C15H26N6O2/c1-11-17-12(2)21(18-11)9-7-16-14(22)13-6-5-8-20(10-13)15(23)19(3)4/h13H,5-10H2,1-4H3,(H,16,22)
• InChIKey: GMKKNJKNNIXRCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-[2-(dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-N1,N1-dimethylpiperidine-1,3-dicarboxamide
• IUPAC传统名: N3-[2-(dimethyl-1,2,4-triazol-1-yl)ethyl]-N1,N1-dimethylpiperidine-1,3-dicarboxamide
• 别名: N~3~-[2-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-N~1~,N~1~-dimethyl-1,3-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.436962
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.44553298
• LogD (pH = 7.4): -0.44461113
• Log P: -0.44459936
• 摩尔折射率: 98.9078 cm^3
• 极化性: 32.924946 Å^3
• 极化表面积: 83.36 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: -0.8
• LOG S: -2.18
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 4