N-(1-{1-[2-(4-methoxyphenoxy)acetyl]piperidin-4-yl}-1H-pyrazol-5-yl)cyclopropanecarboxamide

• ChemBase编号: 437661
• 分子式: C21H26N4O4
• 平均质量: 398.45554
• 单一同位素质量: 398.19540533
• SMILES: c1(n(ncc1)C1CCN(C(=O)COc2ccc(cc2)OC)CC1)NC(=O)C1CC1
• Canonical SMILES: COc1ccc(cc1)OCC(=O)N1CCC(CC1)n1nccc1NC(=O)C1CC1
• InChI: InChI=1S/C21H26N4O4/c1-28-17-4-6-18(7-5-17)29-14-20(26)24-12-9-16(10-13-24)25-19(8-11-22-25)23-21(27)15-2-3-15/h4-8,11,15-16H,2-3,9-10,12-14H2,1H3,(H,23,27)
• InChIKey: ZGYQCDADGOTVQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[2-(4-methoxyphenoxy)acetyl]piperidin-4-yl}-1H-pyrazol-5-yl)cyclopropanecarboxamide
• IUPAC传统名: N-(2-{1-[2-(4-methoxyphenoxy)acetyl]piperidin-4-yl}pyrazol-3-yl)cyclopropanecarboxamide
• 别名: N-(1-{1-[2-(4-methoxyphenoxy)acetyl]-4-piperidinyl}-1H-pyrazol-5-yl)cyclopropanecarboxamide

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 0.97
• LOG S: -4.64
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6

JChem

• LogD (pH = 5.5): 1.120762
• LogD (pH = 7.4): 1.120835
• Log P: 1.1208363
• 摩尔折射率: 118.6245 cm^3
• 极化性: 41.17086 Å^3
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.441099
• 质子受体: 5
• 质子供体: 1