5-(2-{4-[benzyl(methyl)amino]piperidin-1-yl}-2-oxoethyl)-1,3-dimethylimidazolidine-2,4-dione

• ChemBase编号: 434587
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)N1CCC(N(Cc2ccccc2)C)CC1)C)C
• Canonical SMILES: CN(C1CCN(CC1)C(=O)CC1N(C)C(=O)N(C1=O)C)Cc1ccccc1
• InChI: InChI=1S/C20H28N4O3/c1-21(14-15-7-5-4-6-8-15)16-9-11-24(12-10-16)18(25)13-17-19(26)23(3)20(27)22(17)2/h4-8,16-17H,9-14H2,1-3H3
• InChIKey: FBQYYGLMMKLWCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-{4-[benzyl(methyl)amino]piperidin-1-yl}-2-oxoethyl)-1,3-dimethylimidazolidine-2,4-dione
• IUPAC传统名: 5-(2-{4-[benzyl(methyl)amino]piperidin-1-yl}-2-oxoethyl)-1,3-dimethylimidazolidine-2,4-dione
• 别名: 5-(2-{4-[benzyl(methyl)amino]-1-piperidinyl}-2-oxoethyl)-1,3-dimethyl-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 14.185146
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.060429
• LogD (pH = 7.4): -1.7491112
• Log P: 0.31577277
• 摩尔折射率: 103.0481 cm^3
• 极化性: 39.815834 Å^3
• 极化表面积: 64.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.44
• LOG S: -2.29
• 极化表面积: 64.17 Å^2
• 可自由旋转的化学键: 5