2-(4-phenylpiperidin-1-yl)-N-[2-(1H-pyrazol-4-yl)ethyl]acetamide

• ChemBase编号: 561438
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: n1[nH]cc(c1)CCNC(=O)CN1CCC(CC1)c1ccccc1
• Canonical SMILES: O=C(CN1CCC(CC1)c1ccccc1)NCCc1c[nH]nc1
• InChI: InChI=1S/C18H24N4O/c23-18(19-9-6-15-12-20-21-13-15)14-22-10-7-17(8-11-22)16-4-2-1-3-5-16/h1-5,12-13,17H,6-11,14H2,(H,19,23)(H,20,21)
• InChIKey: IKZUVLBFZRGSAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-phenylpiperidin-1-yl)-N-[2-(1H-pyrazol-4-yl)ethyl]acetamide
• IUPAC传统名: 2-(4-phenylpiperidin-1-yl)-N-[2-(1H-pyrazol-4-yl)ethyl]acetamide
• 别名: 2-(4-phenylpiperidin-1-yl)-N-[2-(1H-pyrazol-4-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.270679
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.46865058
• LogD (pH = 7.4): 1.2246071
• Log P: 1.6733937
• 摩尔折射率: 92.6322 cm^3
• 极化性: 35.232864 Å^3
• 极化表面积: 61.02 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: 2
• Log P: 2.06
• LOG S: -3.24
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6