N-(1-{1-[(3-ethoxy-2-hydroxyphenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)cyclopropanecarboxamide

• ChemBase编号: 524639
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: c1(n(ncc1)C1CCN(Cc2c(c(OCC)ccc2)O)CC1)NC(=O)C1CC1
• Canonical SMILES: CCOc1cccc(c1O)CN1CCC(CC1)n1nccc1NC(=O)C1CC1
• InChI: InChI=1S/C21H28N4O3/c1-2-28-18-5-3-4-16(20(18)26)14-24-12-9-17(10-13-24)25-19(8-11-22-25)23-21(27)15-6-7-15/h3-5,8,11,15,17,26H,2,6-7,9-10,12-14H2,1H3,(H,23,27)
• InChIKey: FJTJOAIDZHVBFX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.523445
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.95135754
• LogD (pH = 7.4): 0.697726
• Log P: 1.634547
• 摩尔折射率: 119.7333 cm^3
• 极化性: 41.303787 Å^3
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.54
• LOG S: -4.89
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 5