2-(4-methoxyphenyl)-N-[4-(4-{[3-(1H-pyrazol-1-yl)propyl]amino}piperidin-1-yl)phenyl]acetamide

• ChemBase编号: 663106
• 分子式: C26H33N5O2
• 平均质量: 447.57252
• 单一同位素质量: 447.26342532
• SMILES: N1(c2ccc(NC(=O)Cc3ccc(cc3)OC)cc2)CCC(CC1)NCCCn1nccc1
• Canonical SMILES: COc1ccc(cc1)CC(=O)Nc1ccc(cc1)N1CCC(CC1)NCCCn1cccn1
• InChI: InChI=1S/C26H33N5O2/c1-33-25-10-4-21(5-11-25)20-26(32)29-23-6-8-24(9-7-23)30-18-12-22(13-19-30)27-14-2-16-31-17-3-15-28-31/h3-11,15,17,22,27H,2,12-14,16,18-20H2,1H3,(H,29,32)
• InChIKey: ZFDALTLYFLHGCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methoxyphenyl)-N-[4-(4-{[3-(1H-pyrazol-1-yl)propyl]amino}piperidin-1-yl)phenyl]acetamide
• IUPAC传统名: 2-(4-methoxyphenyl)-N-[4-(4-{[3-(pyrazol-1-yl)propyl]amino}piperidin-1-yl)phenyl]acetamide
• 别名: 2-(4-methoxyphenyl)-N-[4-(4-{[3-(1H-pyrazol-1-yl)propyl]amino}-1-piperidinyl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.493008
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.30977958
• LogD (pH = 7.4): 0.11538192
• Log P: 2.9289675
• 摩尔折射率: 144.5489 cm^3
• 极化性: 50.310955 Å^3
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.8
• LOG S: -5.8
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 9