3-[2-(dimethylamino)ethyl]-5-[1-(3-methylbenzoyl)piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione

• ChemBase编号: 344691
• 分子式: C28H36N4O3
• 平均质量: 476.61044
• 单一同位素质量: 476.27874103
• SMILES: N1(C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(C(=O)c2cc(ccc2)C)CC1)CCN(C)C
• Canonical SMILES: CN(CCN1C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(CC1)C(=O)c1cccc(c1)C)C
• InChI: InChI=1S/C28H36N4O3/c1-21-8-7-11-23(20-21)25(33)31-16-13-24(14-17-31)28(15-12-22-9-5-4-6-10-22)26(34)32(27(35)29-28)19-18-30(2)3/h4-11,20,24H,12-19H2,1-3H3,(H,29,35)
• InChIKey: BTMHPOOEEDPBEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(dimethylamino)ethyl]-5-[1-(3-methylbenzoyl)piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione
• IUPAC传统名: 3-[2-(dimethylamino)ethyl]-5-[1-(3-methylbenzoyl)piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione
• 别名: 3-[2-(dimethylamino)ethyl]-5-[1-(3-methylbenzoyl)-4-piperidinyl]-5-(2-phenylethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.543831
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.72580737
• LogD (pH = 7.4): 2.4729779
• Log P: 3.6196144
• 摩尔折射率: 137.8925 cm^3
• 极化性: 52.786728 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.22
• LOG S: -5.93
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 7