2-chloro-N-[1-(1-{[5-(hydroxymethyl)furan-2-yl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]benzamide

• ChemBase编号: 646866
• 分子式: C21H23ClN4O3
• 平均质量: 414.88532
• 单一同位素质量: 414.1458683
• SMILES: c1(n(ncc1)C1CCN(Cc2oc(cc2)CO)CC1)NC(=O)c1c(Cl)cccc1
• Canonical SMILES: OCc1ccc(o1)CN1CCC(CC1)n1nccc1NC(=O)c1ccccc1Cl
• InChI: InChI=1S/C21H23ClN4O3/c22-19-4-2-1-3-18(19)21(28)24-20-7-10-23-26(20)15-8-11-25(12-9-15)13-16-5-6-17(14-27)29-16/h1-7,10,15,27H,8-9,11-14H2,(H,24,28)
• InChIKey: FSUIKEKFHPXTDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-[1-(1-{[5-(hydroxymethyl)furan-2-yl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]benzamide
• IUPAC传统名: 2-chloro-N-[2-(1-{[5-(hydroxymethyl)furan-2-yl]methyl}piperidin-4-yl)pyrazol-3-yl]benzamide
• 别名: 2-chloro-N-[1-(1-{[5-(hydroxymethyl)-2-furyl]methyl}-4-piperidinyl)-1H-pyrazol-5-yl]benzamide

理论计算性质

JChem

• Acid pKa: 13.094419
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.28771725
• LogD (pH = 7.4): 1.4728764
• Log P: 2.1505036
• 摩尔折射率: 123.701 cm^3
• 极化性: 42.34672 Å^3
• 极化表面积: 83.53 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: 6
• 质子供体: 2
• Log P: 1.06
• LOG S: -4.89
• 极化表面积: 83.53 Å^2
• 可自由旋转的化学键: 6