N-(1-{1-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]piperidin-4-yl}-1H-pyrazol-5-yl)cyclopentanecarboxamide

• ChemBase编号: 377295
• 分子式: C24H32N4O
• 平均质量: 392.53708
• 单一同位素质量: 392.25761166
• SMILES: c1(n(ncc1)C1CCN(C/C(=C/c2ccccc2)/C)CC1)NC(=O)C1CCCC1
• Canonical SMILES: C/C(=C\c1ccccc1)/CN1CCC(CC1)n1nccc1NC(=O)C1CCCC1
• InChI: InChI=1S/C24H32N4O/c1-19(17-20-7-3-2-4-8-20)18-27-15-12-22(13-16-27)28-23(11-14-25-28)26-24(29)21-9-5-6-10-21/h2-4,7-8,11,14,17,21-22H,5-6,9-10,12-13,15-16,18H2,1H3,(H,26,29)/b19-17+
• InChIKey: PPVBHCJTNJEXLK-HTXNQAPBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.441437
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0820931
• LogD (pH = 7.4): 2.8230746
• Log P: 4.001597
• 摩尔折射率: 130.3432 cm^3
• 极化性: 45.386505 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.98
• LOG S: -6.12
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6