N-[2-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-3-(1-methylpiperidin-2-yl)propanamide

• ChemBase编号: 388955
• 分子式: C14H25N5O2
• 平均质量: 295.3806
• 单一同位素质量: 295.20082507
• SMILES: n1(c(=O)[nH]nc1CCNC(=O)CCC1N(C)CCCC1)C
• Canonical SMILES: O=C(CCC1CCCCN1C)NCCc1n[nH]c(=O)n1C
• InChI: InChI=1S/C14H25N5O2/c1-18-10-4-3-5-11(18)6-7-13(20)15-9-8-12-16-17-14(21)19(12)2/h11H,3-10H2,1-2H3,(H,15,20)(H,17,21)
• InChIKey: KKWNBYKXAGDUDF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.104428
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.263797
• LogD (pH = 7.4): -1.9843422
• Log P: -0.28028077
• 摩尔折射率: 80.2608 cm^3
• 极化性: 30.900366 Å^3
• 极化表面积: 77.04 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: 2
• Log P: -1.38
• LOG S: -1.49
• 极化表面积: 83.02 Å^2
• 可自由旋转的化学键: 6