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

• ChemBase编号: 702078
• 分子式: C14H25N5O
• 平均质量: 279.3812
• 单一同位素质量: 279.20591045
• SMILES: n1c(n(nc1)C)CCNC(=O)CCC1N(C)CCCC1
• Canonical SMILES: O=C(CCC1CCCCN1C)NCCc1ncnn1C
• InChI: InChI=1S/C14H25N5O/c1-18-10-4-3-5-12(18)6-7-14(20)15-9-8-13-16-11-17-19(13)2/h11-12H,3-10H2,1-2H3,(H,15,20)
• InChIKey: MGZCXTGHPQWHHB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.674292
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0911186
• LogD (pH = 7.4): -1.813856
• Log P: 0.29668608
• 摩尔折射率: 90.7747 cm^3
• 极化性: 30.286423 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: -0.21
• LOG S: -2.37
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6