N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-4-(piperidin-1-ylmethyl)benzamide

• ChemBase编号: 467048
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: c1(nc([nH]n1)C)C(NC(=O)c1ccc(CN2CCCCC2)cc1)C
• Canonical SMILES: O=C(c1ccc(cc1)CN1CCCCC1)NC(c1n[nH]c(n1)C)C
• InChI: InChI=1S/C18H25N5O/c1-13(17-20-14(2)21-22-17)19-18(24)16-8-6-15(7-9-16)12-23-10-4-3-5-11-23/h6-9,13H,3-5,10-12H2,1-2H3,(H,19,24)(H,20,21,22)
• InChIKey: DRMPEWSIWXKWJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-4-(piperidin-1-ylmethyl)benzamide
• IUPAC传统名: N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-4-(piperidin-1-ylmethyl)benzamide
• 别名: N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-4-(1-piperidinylmethyl)benzamide

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 9.29077
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.92551154
• LogD (pH = 7.4): 0.74238276
• Log P: 1.75716
• 摩尔折射率: 96.6372 cm^3
• 极化性: 35.966106 Å^3
• 极化表面积: 73.91 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2
• Log P: 1.19
• LOG S: -2.6
• 极化表面积: 73.91 Å^2