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

• ChemBase编号: 611003
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: c1(n(cnn1)CCC)CNC(=O)c1ccc(CN2CCCCC2)cc1
• Canonical SMILES: CCCn1cnnc1CNC(=O)c1ccc(cc1)CN1CCCCC1
• InChI: InChI=1S/C19H27N5O/c1-2-10-24-15-21-22-18(24)13-20-19(25)17-8-6-16(7-9-17)14-23-11-4-3-5-12-23/h6-9,15H,2-5,10-14H2,1H3,(H,20,25)
• InChIKey: VTXKVQLUHZBFMW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.739665
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5128429
• LogD (pH = 7.4): 0.10432905
• Log P: 1.6610494
• 摩尔折射率: 101.9977 cm^3
• 极化性: 37.81452 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: 1.77
• LOG S: -3.2
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7