N-[1-(1-{[4-(2-hydroxyethoxy)phenyl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]-2-methoxybenzamide

• ChemBase编号: 818150
• 分子式: C25H30N4O4
• 平均质量: 450.5301
• 单一同位素质量: 450.22670546
• SMILES: c1(n(ncc1)C1CCN(CC1)Cc1ccc(cc1)OCCO)NC(=O)c1c(OC)cccc1
• Canonical SMILES: OCCOc1ccc(cc1)CN1CCC(CC1)n1nccc1NC(=O)c1ccccc1OC
• InChI: InChI=1S/C25H30N4O4/c1-32-23-5-3-2-4-22(23)25(31)27-24-10-13-26-29(24)20-11-14-28(15-12-20)18-19-6-8-21(9-7-19)33-17-16-30/h2-10,13,20,30H,11-12,14-18H2,1H3,(H,27,31)
• InChIKey: BAAAQJACIZHGKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-{[4-(2-hydroxyethoxy)phenyl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]-2-methoxybenzamide
• IUPAC传统名: N-[2-(1-{[4-(2-hydroxyethoxy)phenyl]methyl}piperidin-4-yl)pyrazol-3-yl]-2-methoxybenzamide
• 别名: N-(1-{1-[4-(2-hydroxyethoxy)benzyl]-4-piperidinyl}-1H-pyrazol-5-yl)-2-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 13.285026
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.43106037
• LogD (pH = 7.4): 1.3375286
• Log P: 2.3281164
• 摩尔折射率: 139.0306 cm^3
• 极化性: 48.606686 Å^3
• 极化表面积: 88.85 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: 7
• 质子供体: 2
• Log P: 2.09
• LOG S: -4.69
• 极化表面积: 88.85 Å^2
• 可自由旋转的化学键: 8