3-({1-[(1-ethyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}oxy)-N-(2-phenylethyl)benzamide

• ChemBase编号: 608979
• 分子式: C26H32N4O2
• 平均质量: 432.55788
• 单一同位素质量: 432.25252628
• SMILES: c1(cn(nc1)CC)CN1CCC(Oc2cc(C(=O)NCCc3ccccc3)ccc2)CC1
• Canonical SMILES: CCn1ncc(c1)CN1CCC(CC1)Oc1cccc(c1)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C26H32N4O2/c1-2-30-20-22(18-28-30)19-29-15-12-24(13-16-29)32-25-10-6-9-23(17-25)26(31)27-14-11-21-7-4-3-5-8-21/h3-10,17-18,20,24H,2,11-16,19H2,1H3,(H,27,31)
• InChIKey: WXNYIUVGPBJRAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({1-[(1-ethyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}oxy)-N-(2-phenylethyl)benzamide
• IUPAC传统名: 3-({1-[(1-ethylpyrazol-4-yl)methyl]piperidin-4-yl}oxy)-N-(2-phenylethyl)benzamide
• 别名: 3-({1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-4-piperidinyl}oxy)-N-(2-phenylethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.597241
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2699052
• LogD (pH = 7.4): 2.9715564
• Log P: 3.4389725
• 摩尔折射率: 139.5796 cm^3
• 极化性: 48.966145 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.65
• LOG S: -6.08
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 8