N-[(2-methylphenyl)methyl]-2-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}acetamide

• ChemBase编号: 544520
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: N1(CC(=O)NCc2c(C)cccc2)C(CCn2nccc2)CCCC1
• Canonical SMILES: O=C(CN1CCCCC1CCn1cccn1)NCc1ccccc1C
• InChI: InChI=1S/C20H28N4O/c1-17-7-2-3-8-18(17)15-21-20(25)16-23-12-5-4-9-19(23)10-14-24-13-6-11-22-24/h2-3,6-8,11,13,19H,4-5,9-10,12,14-16H2,1H3,(H,21,25)
• InChIKey: PRBOYQODQVQCLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methylphenyl)methyl]-2-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}acetamide
• IUPAC传统名: N-[(2-methylphenyl)methyl]-2-{2-[2-(pyrazol-1-yl)ethyl]piperidin-1-yl}acetamide
• 别名: N-(2-methylbenzyl)-2-{2-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.485026
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.06692602
• LogD (pH = 7.4): 1.7064496
• Log P: 2.5224545
• 摩尔折射率: 112.1154 cm^3
• 极化性: 38.83751 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 2.89
• LOG S: -4.15
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7