N-{3-[({[1-(2-hydroxyethyl)piperidin-4-yl]methyl}(methyl)carbamoyl)amino]-4-methoxyphenyl}acetamide

• ChemBase编号: 610202
• 分子式: C19H30N4O4
• 平均质量: 378.4659
• 单一同位素质量: 378.22670546
• SMILES: C(=O)(Nc1cc(NC(=O)C)ccc1OC)N(CC1CCN(CC1)CCO)C
• Canonical SMILES: OCCN1CCC(CC1)CN(C(=O)Nc1cc(ccc1OC)NC(=O)C)C
• InChI: InChI=1S/C19H30N4O4/c1-14(25)20-16-4-5-18(27-3)17(12-16)21-19(26)22(2)13-15-6-8-23(9-7-15)10-11-24/h4-5,12,15,24H,6-11,13H2,1-3H3,(H,20,25)(H,21,26)
• InChIKey: CZXQWZQECWCDLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[({[1-(2-hydroxyethyl)piperidin-4-yl]methyl}(methyl)carbamoyl)amino]-4-methoxyphenyl}acetamide
• IUPAC传统名: N-{3-[({[1-(2-hydroxyethyl)piperidin-4-yl]methyl}(methyl)carbamoyl)amino]-4-methoxyphenyl}acetamide
• 别名: N-[3-({[{[1-(2-hydroxyethyl)piperidin-4-yl]methyl}(methyl)amino]carbonyl}amino)-4-methoxyphenyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.74116
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.8695555
• LogD (pH = 7.4): -1.1858753
• Log P: 0.20210674
• 摩尔折射率: 107.2787 cm^3
• 极化性: 39.919727 Å^3
• 极化表面积: 94.14 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: 3
• Log P: 0.99
• LOG S: -2.81
• 极化表面积: 94.14 Å^2
• 可自由旋转的化学键: 7