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

• ChemBase编号: 560869
• 分子式: C14H25N5O
• 平均质量: 279.3812
• 单一同位素质量: 279.20591045
• SMILES: n1nc([nH]c1CCNC(=O)CCC1CN(CCC1)C)C
• Canonical SMILES: CN1CCCC(C1)CCC(=O)NCCc1nnc([nH]1)C
• InChI: InChI=1S/C14H25N5O/c1-11-16-13(18-17-11)7-8-15-14(20)6-5-12-4-3-9-19(2)10-12/h12H,3-10H2,1-2H3,(H,15,20)(H,16,17,18)
• InChIKey: SRNIVCCVEIGPAJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.667899
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.7747083
• LogD (pH = 7.4): -2.2249079
• Log P: -0.6557455
• 摩尔折射率: 80.4387 cm^3
• 极化性: 30.298313 Å^3
• 极化表面积: 73.91 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: -0.21
• LOG S: -2.37
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 6