N-[2-(dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-3-(1-methylpiperidin-2-yl)propanamide

• ChemBase编号: 570305
• 分子式: C15H27N5O
• 平均质量: 293.40778
• 单一同位素质量: 293.22156051
• SMILES: n1c(n(nc1C)CCNC(=O)CCC1N(C)CCCC1)C
• Canonical SMILES: O=C(CCC1CCCCN1C)NCCn1nc(nc1C)C
• InChI: InChI=1S/C15H27N5O/c1-12-17-13(2)20(18-12)11-9-16-15(21)8-7-14-6-4-5-10-19(14)3/h14H,4-11H2,1-3H3,(H,16,21)
• InChIKey: BPKPDOHUTKQNPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-3-(1-methylpiperidin-2-yl)propanamide
• IUPAC传统名: N-[2-(dimethyl-1,2,4-triazol-1-yl)ethyl]-3-(1-methylpiperidin-2-yl)propanamide
• 别名: N-[2-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-3-(1-methylpiperidin-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.701805
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8092134
• LogD (pH = 7.4): -1.432428
• Log P: 0.6829834
• 摩尔折射率: 95.2898 cm^3
• 极化性: 32.04795 Å^3
• 极化表面积: 63.05 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: 4
• 质子供体: 1
• Log P: 1.46
• LOG S: -2.59
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6