N-(2-hydroxyethyl)-2-[methyl(piperidin-4-yl)amino]-N-[(trimethyl-1H-pyrazol-4-yl)methyl]acetamide

• ChemBase编号: 737881
• 分子式: C17H31N5O2
• 平均质量: 337.46034
• 单一同位素质量: 337.24777526
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)CN(C1CCNCC1)C)CCO
• Canonical SMILES: OCCN(C(=O)CN(C1CCNCC1)C)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C17H31N5O2/c1-13-16(14(2)21(4)19-13)11-22(9-10-23)17(24)12-20(3)15-5-7-18-8-6-15/h15,18,23H,5-12H2,1-4H3
• InChIKey: PFFASLCZRXTOMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-2-[methyl(piperidin-4-yl)amino]-N-[(trimethyl-1H-pyrazol-4-yl)methyl]acetamide
• IUPAC传统名: N-(2-hydroxyethyl)-2-[methyl(piperidin-4-yl)amino]-N-[(trimethylpyrazol-4-yl)methyl]acetamide
• 别名: N~1~-(2-hydroxyethyl)-N~2~-methyl-N~2~-piperidin-4-yl-N~1~-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]glycinamide

理论计算性质

JChem

• Acid pKa: 15.5735035
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.6093636
• LogD (pH = 7.4): -4.0115232
• Log P: -1.2545168
• 摩尔折射率: 107.3942 cm^3
• 极化性: 36.835865 Å^3
• 极化表面积: 73.63 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: 2
• Log P: 0.11
• LOG S: -3.06
• 极化表面积: 73.63 Å^2
• 可自由旋转的化学键: 7