1-(2-methoxyacetyl)-N-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}piperidine-3-carboxamide

• ChemBase编号: 736690
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: n1(ncc(c1)CNC(=O)C1CN(C(=O)COC)CCC1)c1c(C)cccc1
• Canonical SMILES: COCC(=O)N1CCCC(C1)C(=O)NCc1cnn(c1)c1ccccc1C
• InChI: InChI=1S/C20H26N4O3/c1-15-6-3-4-8-18(15)24-12-16(11-22-24)10-21-20(26)17-7-5-9-23(13-17)19(25)14-27-2/h3-4,6,8,11-12,17H,5,7,9-10,13-14H2,1-2H3,(H,21,26)
• InChIKey: AFKDFELDURDDFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyacetyl)-N-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}piperidine-3-carboxamide
• IUPAC传统名: 1-(2-methoxyacetyl)-N-{[1-(2-methylphenyl)pyrazol-4-yl]methyl}piperidine-3-carboxamide
• 别名: 1-(methoxyacetyl)-N-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.435296
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2123755
• LogD (pH = 7.4): 1.2124064
• Log P: 1.2124069
• 摩尔折射率: 103.675 cm^3
• 极化性: 39.96565 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.83
• LOG S: -3.46
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6