N-[1-(1-{[3-(2-hydroxyethoxy)phenyl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]-2-methoxybenzamide

• ChemBase编号: 766067
• 分子式: C25H30N4O4
• 平均质量: 450.5301
• 单一同位素质量: 450.22670546
• SMILES: c1(n(ncc1)C1CCN(Cc2cc(OCCO)ccc2)CC1)NC(=O)c1c(OC)cccc1
• Canonical SMILES: OCCOc1cccc(c1)CN1CCC(CC1)n1nccc1NC(=O)c1ccccc1OC
• InChI: InChI=1S/C25H30N4O4/c1-32-23-8-3-2-7-22(23)25(31)27-24-9-12-26-29(24)20-10-13-28(14-11-20)18-19-5-4-6-21(17-19)33-16-15-30/h2-9,12,17,20,30H,10-11,13-16,18H2,1H3,(H,27,31)
• InChIKey: XZTIJSBRMODDLP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.285025
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.42233837
• LogD (pH = 7.4): 1.3470455
• Log P: 2.3281164
• 摩尔折射率: 139.0306 cm^3
• 极化性: 48.606716 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: -4.7
• 极化表面积: 88.85 Å^2
• 可自由旋转的化学键: 8