2-methoxy-N-(1-{1-[(4-methoxy-3-methylphenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2-phenylacetamide

• ChemBase编号: 565019
• 分子式: C26H32N4O3
• 平均质量: 448.55728
• 单一同位素质量: 448.2474409
• SMILES: c1(n(ncc1)C1CCN(Cc2cc(c(cc2)OC)C)CC1)NC(=O)C(c1ccccc1)OC
• Canonical SMILES: COC(c1ccccc1)C(=O)Nc1ccnn1C1CCN(CC1)Cc1ccc(c(c1)C)OC
• InChI: InChI=1S/C26H32N4O3/c1-19-17-20(9-10-23(19)32-2)18-29-15-12-22(13-16-29)30-24(11-14-27-30)28-26(31)25(33-3)21-7-5-4-6-8-21/h4-11,14,17,22,25H,12-13,15-16,18H2,1-3H3,(H,28,31)
• InChIKey: OZWCOIALNOIWAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-(1-{1-[(4-methoxy-3-methylphenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2-phenylacetamide
• IUPAC传统名: 2-methoxy-N-(2-{1-[(4-methoxy-3-methylphenyl)methyl]piperidin-4-yl}pyrazol-3-yl)-2-phenylacetamide
• 别名: 2-methoxy-N-{1-[1-(4-methoxy-3-methylbenzyl)-4-piperidinyl]-1H-pyrazol-5-yl}-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 12.707712
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7435501
• LogD (pH = 7.4): 2.499052
• Log P: 3.5974445
• 摩尔折射率: 141.4571 cm^3
• 极化性: 49.78081 Å^3
• 极化表面积: 68.62 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: 6
• 质子供体: 1
• Log P: 3.3
• LOG S: -5.45
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 6