N-[1-(1-{[3-(cyclopentyloxy)phenyl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]acetamide

• ChemBase编号: 353915
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: c1(n(ncc1)C1CCN(Cc2cc(OC3CCCC3)ccc2)CC1)NC(=O)C
• Canonical SMILES: CC(=O)Nc1ccnn1C1CCN(CC1)Cc1cccc(c1)OC1CCCC1
• InChI: InChI=1S/C22H30N4O2/c1-17(27)24-22-9-12-23-26(22)19-10-13-25(14-11-19)16-18-5-4-8-21(15-18)28-20-6-2-3-7-20/h4-5,8-9,12,15,19-20H,2-3,6-7,10-11,13-14,16H2,1H3,(H,24,27)
• InChIKey: OGHCZDDEACMJGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-{[3-(cyclopentyloxy)phenyl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]acetamide
• IUPAC传统名: N-[2-(1-{[3-(cyclopentyloxy)phenyl]methyl}piperidin-4-yl)pyrazol-3-yl]acetamide
• 别名: N-(1-{1-[3-(cyclopentyloxy)benzyl]-4-piperidinyl}-1H-pyrazol-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.613117
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.074337006
• LogD (pH = 7.4): 1.6950241
• Log P: 2.676417
• 摩尔折射率: 122.0178 cm^3
• 极化性: 42.530025 Å^3
• 极化表面积: 59.39 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: 5
• 质子供体: 1
• Log P: 2.92
• LOG S: -5.14
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6