N-(1-{3-[3-(methoxymethyl)piperidine-1-carbonyl]phenyl}-1H-pyrazol-4-yl)-2-(3-methylphenyl)acetamide

• ChemBase编号: 408582
• 分子式: C26H30N4O3
• 平均质量: 446.5414
• 单一同位素质量: 446.23179084
• SMILES: n1(ncc(c1)NC(=O)Cc1cc(ccc1)C)c1cc(C(=O)N2CC(COC)CCC2)ccc1
• Canonical SMILES: COCC1CCCN(C1)C(=O)c1cccc(c1)n1ncc(c1)NC(=O)Cc1cccc(c1)C
• InChI: InChI=1S/C26H30N4O3/c1-19-6-3-7-20(12-19)13-25(31)28-23-15-27-30(17-23)24-10-4-9-22(14-24)26(32)29-11-5-8-21(16-29)18-33-2/h3-4,6-7,9-10,12,14-15,17,21H,5,8,11,13,16,18H2,1-2H3,(H,28,31)
• InChIKey: SBPMZDQYLVOSAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{3-[3-(methoxymethyl)piperidine-1-carbonyl]phenyl}-1H-pyrazol-4-yl)-2-(3-methylphenyl)acetamide
• IUPAC传统名: N-(1-{3-[3-(methoxymethyl)piperidine-1-carbonyl]phenyl}pyrazol-4-yl)-2-(3-methylphenyl)acetamide
• 别名: N-[1-(3-{[3-(methoxymethyl)-1-piperidinyl]carbonyl}phenyl)-1H-pyrazol-4-yl]-2-(3-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 11.665079
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4058628
• LogD (pH = 7.4): 3.4058495
• Log P: 3.4058719
• 摩尔折射率: 131.1123 cm^3
• 极化性: 49.329063 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.8
• LOG S: -7.16
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6