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

• ChemBase编号: 582354
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: c1(n(ncc1)C1CCN(Cc2cc(OCCO)ccc2)CC1)NC(=O)C1CC1
• Canonical SMILES: OCCOc1cccc(c1)CN1CCC(CC1)n1nccc1NC(=O)C1CC1
• InChI: InChI=1S/C21H28N4O3/c26-12-13-28-19-3-1-2-16(14-19)15-24-10-7-18(8-11-24)25-20(6-9-22-25)23-21(27)17-4-5-17/h1-3,6,9,14,17-18,26H,4-5,7-8,10-13,15H2,(H,23,27)
• InChIKey: YNPUGLDUJCASHW-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]cyclopropanecarboxamide
• IUPAC传统名: N-[2-(1-{[3-(2-hydroxyethoxy)phenyl]methyl}piperidin-4-yl)pyrazol-3-yl]cyclopropanecarboxamide
• 别名: N-(1-{1-[3-(2-hydroxyethoxy)benzyl]-4-piperidinyl}-1H-pyrazol-5-yl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.4320345
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3399317
• LogD (pH = 7.4): 0.42937714
• Log P: 1.4114095
• 摩尔折射率: 119.2961 cm^3
• 极化性: 41.317474 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: 0.93
• LOG S: -4.39
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 8