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

• ChemBase编号: 700639
• 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(OCCO)ccc2)CC1)NC(=O)C1CCCC1
• Canonical SMILES: OCCOc1cccc(c1)CN1CCC(CC1)n1nccc1NC(=O)C1CCCC1
• InChI: InChI=1S/C23H32N4O3/c28-14-15-30-21-7-3-4-18(16-21)17-26-12-9-20(10-13-26)27-22(8-11-24-27)25-23(29)19-5-1-2-6-19/h3-4,7-8,11,16,19-20,28H,1-2,5-6,9-10,12-15,17H2,(H,25,29)
• InChIKey: BEFNPWZEEWHBMU-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]cyclopentanecarboxamide
• IUPAC传统名: N-[2-(1-{[3-(2-hydroxyethoxy)phenyl]methyl}piperidin-4-yl)pyrazol-3-yl]cyclopentanecarboxamide
• 别名: N-(1-{1-[3-(2-hydroxyethoxy)benzyl]-4-piperidinyl}-1H-pyrazol-5-yl)cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.432052
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.45079443
• LogD (pH = 7.4): 1.3185145
• Log P: 2.300547
• 摩尔折射率: 128.4981 cm^3
• 极化性: 44.99573 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: 2.05
• LOG S: -4.79
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 8