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

• ChemBase编号: 865497
• 分子式: C27H34N4O
• 平均质量: 430.58506
• 单一同位素质量: 430.27326173
• SMILES: c1(n(ncc1)C1CCN(Cc2c(ccc(c2)C)C)CC1)NC(=O)CCCc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)Cc1cc(C)ccc1C)CCCc1ccccc1
• InChI: InChI=1S/C27H34N4O/c1-21-11-12-22(2)24(19-21)20-30-17-14-25(15-18-30)31-26(13-16-28-31)29-27(32)10-6-9-23-7-4-3-5-8-23/h3-5,7-8,11-13,16,19,25H,6,9-10,14-15,17-18,20H2,1-2H3,(H,29,32)
• InChIKey: WZLJAGVDKWMBGD-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)-4-phenylbutanamide
• IUPAC传统名: N-(2-{1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl}pyrazol-3-yl)-4-phenylbutanamide
• 别名: N-{1-[1-(2,5-dimethylbenzyl)-4-piperidinyl]-1H-pyrazol-5-yl}-4-phenylbutanamide

理论计算性质

JChem

• Acid pKa: 13.525904
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0096598
• LogD (pH = 7.4): 3.5845044
• Log P: 5.2297063
• 摩尔折射率: 143.1477 cm^3
• 极化性: 50.207798 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.95
• LOG S: -7.12
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 8