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

• ChemBase编号: 370226
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: n1(nccc1)Cc1c(CN2CC(CNC(=O)C)CCC2)cccc1
• Canonical SMILES: CC(=O)NCC1CCCN(C1)Cc1ccccc1Cn1cccn1
• InChI: InChI=1S/C19H26N4O/c1-16(24)20-12-17-6-4-10-22(13-17)14-18-7-2-3-8-19(18)15-23-11-5-9-21-23/h2-3,5,7-9,11,17H,4,6,10,12-15H2,1H3,(H,20,24)
• InChIKey: TXKWEAWYRLKWRQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.902071
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5453335
• LogD (pH = 7.4): 0.09423066
• Log P: 1.5991577
• 摩尔折射率: 107.6615 cm^3
• 极化性: 37.06852 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.94
• LOG S: -2.38
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6