N-(1,5-dimethyl-1H-pyrazol-4-yl)-2-[(1-methylpiperidin-4-yl)(2-phenylethyl)amino]acetamide

• ChemBase编号: 755902
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: c1(c(n(nc1)C)C)NC(=O)CN(C1CCN(CC1)C)CCc1ccccc1
• Canonical SMILES: CN1CCC(CC1)N(CC(=O)Nc1cnn(c1C)C)CCc1ccccc1
• InChI: InChI=1S/C21H31N5O/c1-17-20(15-22-25(17)3)23-21(27)16-26(19-10-12-24(2)13-11-19)14-9-18-7-5-4-6-8-18/h4-8,15,19H,9-14,16H2,1-3H3,(H,23,27)
• InChIKey: GKNUTUPBTCLLPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,5-dimethyl-1H-pyrazol-4-yl)-2-[(1-methylpiperidin-4-yl)(2-phenylethyl)amino]acetamide
• IUPAC传统名: N-(1,5-dimethylpyrazol-4-yl)-2-[(1-methylpiperidin-4-yl)(2-phenylethyl)amino]acetamide
• 别名: N~1~-(1,5-dimethyl-1H-pyrazol-4-yl)-N~2~-(1-methyl-4-piperidinyl)-N~2~-(2-phenylethyl)glycinamide

理论计算性质

JChem

• Acid pKa: 11.541969
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3888242
• LogD (pH = 7.4): -0.03754329
• Log P: 1.7698165
• 摩尔折射率: 123.2218 cm^3
• 极化性: 42.11915 Å^3
• 极化表面积: 53.4 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: 4
• 质子供体: 1
• Log P: 1.99
• LOG S: -3.59
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 7