3-phenoxy-N-(1-{1-[(2,4,5-trimethylphenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)propanamide

• ChemBase编号: 442996
• 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(cc2C)C)C)CC1)NC(=O)CCOc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)Cc1cc(C)c(cc1C)C)CCOc1ccccc1
• InChI: InChI=1S/C27H34N4O2/c1-20-17-22(3)23(18-21(20)2)19-30-14-10-24(11-15-30)31-26(9-13-28-31)29-27(32)12-16-33-25-7-5-4-6-8-25/h4-9,13,17-18,24H,10-12,14-16,19H2,1-3H3,(H,29,32)
• InChIKey: RMMVPSVYWIFOTB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.46936
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5593594
• LogD (pH = 7.4): 3.1400864
• Log P: 4.773567
• 摩尔折射率: 144.9265 cm^3
• 极化性: 50.789223 Å^3
• 极化表面积: 59.39 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: 1
• Log P: 4.84
• LOG S: -6.81
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 8