N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-4-(piperidin-1-ylmethyl)benzamide

• ChemBase编号: 693523
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: n1(c(nnc1)CCNC(=O)c1ccc(CN2CCCCC2)cc1)CC
• Canonical SMILES: CCn1cnnc1CCNC(=O)c1ccc(cc1)CN1CCCCC1
• InChI: InChI=1S/C19H27N5O/c1-2-24-15-21-22-18(24)10-11-20-19(25)17-8-6-16(7-9-17)14-23-12-4-3-5-13-23/h6-9,15H,2-5,10-14H2,1H3,(H,20,25)
• InChIKey: CFJCOUKLXAUDJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-4-(piperidin-1-ylmethyl)benzamide
• IUPAC传统名: N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-4-(piperidin-1-ylmethyl)benzamide
• 别名: N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-4-(1-piperidinylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.930452
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7990384
• LogD (pH = 7.4): -0.18234837
• Log P: 1.3755397
• 摩尔折射率: 102.1731 cm^3
• 极化性: 37.815548 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.41
• LOG S: -2.89
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7