N-(1-{1-[2-(3-methoxyphenyl)acetyl]piperidin-4-yl}-1H-pyrazol-5-yl)cyclopropanecarboxamide

• ChemBase编号: 817698
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: c1(n(ncc1)C1CCN(C(=O)Cc2cc(OC)ccc2)CC1)NC(=O)C1CC1
• Canonical SMILES: COc1cccc(c1)CC(=O)N1CCC(CC1)n1nccc1NC(=O)C1CC1
• InChI: InChI=1S/C21H26N4O3/c1-28-18-4-2-3-15(13-18)14-20(26)24-11-8-17(9-12-24)25-19(7-10-22-25)23-21(27)16-5-6-16/h2-4,7,10,13,16-17H,5-6,8-9,11-12,14H2,1H3,(H,23,27)
• InChIKey: JIOVEZBCMIYTHA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.441411
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4381982
• LogD (pH = 7.4): 1.4382712
• Log P: 1.4382725
• 摩尔折射率: 117.3843 cm^3
• 极化性: 40.46882 Å^3
• 极化表面积: 76.46 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: 2.35
• LOG S: -5.29
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5