N-(1-{1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)cyclopentanecarboxamide

• ChemBase编号: 493153
• 分子式: C23H32N4O
• 平均质量: 380.52638
• 单一同位素质量: 380.25761166
• SMILES: c1(n(ncc1)C1CCN(Cc2c(ccc(c2)C)C)CC1)NC(=O)C1CCCC1
• Canonical SMILES: O=C(C1CCCC1)Nc1ccnn1C1CCN(CC1)Cc1cc(C)ccc1C
• InChI: InChI=1S/C23H32N4O/c1-17-7-8-18(2)20(15-17)16-26-13-10-21(11-14-26)27-22(9-12-24-27)25-23(28)19-5-3-4-6-19/h7-9,12,15,19,21H,3-6,10-11,13-14,16H2,1-2H3,(H,25,28)
• InChIKey: OFVNXGGLRVCXPE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.441448
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9551628
• LogD (pH = 7.4): 2.5300546
• Log P: 4.175163
• 摩尔折射率: 125.825 cm^3
• 极化性: 43.547184 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.95
• LOG S: -5.84
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5