N-[(1-{[2-methyl-4-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-3-yl)methyl]acetamide

• ChemBase编号: 667444
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: n1(nccc1)c1cc(c(CN2CC(CNC(=O)C)CCC2)cc1)C
• Canonical SMILES: CC(=O)NCC1CCCN(C1)Cc1ccc(cc1C)n1cccn1
• InChI: InChI=1S/C19H26N4O/c1-15-11-19(23-10-4-8-21-23)7-6-18(15)14-22-9-3-5-17(13-22)12-20-16(2)24/h4,6-8,10-11,17H,3,5,9,12-14H2,1-2H3,(H,20,24)
• InChIKey: HOVMYBJBSYNCLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{[2-methyl-4-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-3-yl)methyl]acetamide
• IUPAC传统名: N-[(1-{[2-methyl-4-(pyrazol-1-yl)phenyl]methyl}piperidin-3-yl)methyl]acetamide
• 别名: N-({1-[2-methyl-4-(1H-pyrazol-1-yl)benzyl]piperidin-3-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 16.180323
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2336373
• LogD (pH = 7.4): 0.26947045
• Log P: 2.0460644
• 摩尔折射率: 97.5484 cm^3
• 极化性: 37.75683 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.19
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5