N-[1-(1-{[4-ethoxy-3-(hydroxymethyl)phenyl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]cyclopropanecarboxamide

• ChemBase编号: 457203
• 分子式: C22H30N4O3
• 平均质量: 398.4986
• 单一同位素质量: 398.23179084
• SMILES: c1(n(ncc1)C1CCN(Cc2cc(c(cc2)OCC)CO)CC1)NC(=O)C1CC1
• Canonical SMILES: CCOc1ccc(cc1CO)CN1CCC(CC1)n1nccc1NC(=O)C1CC1
• InChI: InChI=1S/C22H30N4O3/c1-2-29-20-6-3-16(13-18(20)15-27)14-25-11-8-19(9-12-25)26-21(7-10-23-26)24-22(28)17-4-5-17/h3,6-7,10,13,17,19,27H,2,4-5,8-9,11-12,14-15H2,1H3,(H,24,28)
• InChIKey: DXBKFAWFGDQAQT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.416688
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9339188
• LogD (pH = 7.4): 0.840198
• Log P: 1.6909696
• 摩尔折射率: 124.5683 cm^3
• 极化性: 43.150124 Å^3
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.29
• LOG S: -4.93
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 6