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

• ChemBase编号: 704863
• 分子式: C23H32N4O2
• 平均质量: 396.52578
• 单一同位素质量: 396.25252628
• SMILES: c1(n(ncc1)C1CCN(Cc2cc(OCC)ccc2)CC1)NC(=O)C1CCCC1
• Canonical SMILES: CCOc1cccc(c1)CN1CCC(CC1)n1nccc1NC(=O)C1CCCC1
• InChI: InChI=1S/C23H32N4O2/c1-2-29-21-9-5-6-18(16-21)17-26-14-11-20(12-15-26)27-22(10-13-24-27)25-23(28)19-7-3-4-8-19/h5-6,9-10,13,16,19-20H,2-4,7-8,11-12,14-15,17H2,1H3,(H,25,28)
• InChIKey: DAELTBUSUTZCIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(3-ethoxyphenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)cyclopentanecarboxamide
• IUPAC传统名: N-(2-{1-[(3-ethoxyphenyl)methyl]piperidin-4-yl}pyrazol-3-yl)cyclopentanecarboxamide
• 别名: N-{1-[1-(3-ethoxybenzyl)-4-piperidinyl]-1H-pyrazol-5-yl}cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.441435
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.59470135
• LogD (pH = 7.4): 2.3638847
• Log P: 3.3474567
• 摩尔折射率: 126.9544 cm^3
• 极化性: 44.37197 Å^3
• 极化表面积: 59.39 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: 5
• 质子供体: 1
• Log P: 3.45
• LOG S: -5.5
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5