N-(1-{1-[(4-hydroxy-3,5-dimethylphenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-4-phenylbutanamide

• ChemBase编号: 581732
• 分子式: C27H34N4O2
• 平均质量: 446.58446
• 单一同位素质量: 446.26817635
• SMILES: c1(n(ncc1)C1CCN(Cc2cc(c(c(c2)C)O)C)CC1)NC(=O)CCCc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)Cc1cc(C)c(c(c1)C)O)CCCc1ccccc1
• InChI: InChI=1S/C27H34N4O2/c1-20-17-23(18-21(2)27(20)33)19-30-15-12-24(13-16-30)31-25(11-14-28-31)29-26(32)10-6-9-22-7-4-3-5-8-22/h3-5,7-8,11,14,17-18,24,33H,6,9-10,12-13,15-16,19H2,1-2H3,(H,29,32)
• InChIKey: DKHTWXIDJQNKAT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.220889
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9741617
• LogD (pH = 7.4): 3.7052805
• Log P: 4.7554336
• 摩尔折射率: 145.1286 cm^3
• 极化性: 50.79458 Å^3
• 极化表面积: 70.39 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: 5
• 质子供体: 2
• Log P: 4.24
• LOG S: -6.95
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 8