1-[({[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}(methyl)carbamoyl)methyl]piperidine-4-carboxamide

• ChemBase编号: 771539
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: n1(ncc(c1)CN(C(=O)CN1CCC(C(=O)N)CC1)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CN(C(=O)CN1CCC(CC1)C(=O)N)C
• InChI: InChI=1S/C20H27N5O3/c1-23(19(26)14-24-8-6-16(7-9-24)20(21)27)12-15-11-22-25(13-15)17-4-3-5-18(10-17)28-2/h3-5,10-11,13,16H,6-9,12,14H2,1-2H3,(H2,21,27)
• InChIKey: JYWXROGTCXOZMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[({[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}(methyl)carbamoyl)methyl]piperidine-4-carboxamide
• IUPAC传统名: 1-[({[1-(3-methoxyphenyl)pyrazol-4-yl]methyl}(methyl)carbamoyl)methyl]piperidine-4-carboxamide
• 别名: 1-{2-[{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino]-2-oxoethyl}-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 16.257328
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7910823
• LogD (pH = 7.4): -0.14262769
• Log P: 0.22735068
• 摩尔折射率: 107.3299 cm^3
• 极化性: 41.5556 Å^3
• 极化表面积: 93.69 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: -0.44
• LOG S: -2.94
• 极化表面积: 93.69 Å^2
• 可自由旋转的化学键: 7