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

• ChemBase编号: 554753
• 分子式: C23H32N4O3
• 平均质量: 412.52518
• 单一同位素质量: 412.2474409
• SMILES: c1(n(ncc1)C1CCN(Cc2cc(c(cc2)OC)COCC)CC1)NC(=O)C1CC1
• Canonical SMILES: CCOCc1cc(ccc1OC)CN1CCC(CC1)n1nccc1NC(=O)C1CC1
• InChI: InChI=1S/C23H32N4O3/c1-3-30-16-19-14-17(4-7-21(19)29-2)15-26-12-9-20(10-13-26)27-22(8-11-24-27)25-23(28)18-5-6-18/h4,7-8,11,14,18,20H,3,5-6,9-10,12-13,15-16H2,1-2H3,(H,25,28)
• InChIKey: NXHFBKNVWKPLAG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.441417
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.29225752
• LogD (pH = 7.4): 1.4818721
• Log P: 2.3340962
• 摩尔折射率: 129.3195 cm^3
• 极化性: 45.06171 Å^3
• 极化表面积: 68.62 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: 6
• 质子供体: 1
• Log P: 2.11
• LOG S: -5.51
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 6