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

• ChemBase编号: 525341
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: c1(NC(=O)c2ccc(CN3CC(CCC3)C)cc2)n(ncn1)C(C)C
• Canonical SMILES: CC1CCCN(C1)Cc1ccc(cc1)C(=O)Nc1ncnn1C(C)C
• InChI: InChI=1S/C19H27N5O/c1-14(2)24-19(20-13-21-24)22-18(25)17-8-6-16(7-9-17)12-23-10-4-5-15(3)11-23/h6-9,13-15H,4-5,10-12H2,1-3H3,(H,20,21,22,25)
• InChIKey: BGPBMMDBQWHEKU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.703071
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.13702072
• LogD (pH = 7.4): 1.6340874
• Log P: 3.4208398
• 摩尔折射率: 113.466 cm^3
• 极化性: 37.994377 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.48
• LOG S: -4.67
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5