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

• ChemBase编号: 562955
• 分子式: C27H41N5O3
• 平均质量: 483.64614
• 单一同位素质量: 483.3209402
• SMILES: N1(C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(C(=O)C2CN(CCC2)C)CC1)CCN(C)C
• Canonical SMILES: CN(CCN1C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(CC1)C(=O)C1CCCN(C1)C)C
• InChI: InChI=1S/C27H41N5O3/c1-29(2)18-19-32-25(34)27(28-26(32)35,14-11-21-8-5-4-6-9-21)23-12-16-31(17-13-23)24(33)22-10-7-15-30(3)20-22/h4-6,8-9,22-23H,7,10-20H2,1-3H3,(H,28,35)
• InChIKey: OIATZOASSSOGMM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.666091
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.229196
• LogD (pH = 7.4): -0.9176413
• Log P: 1.8945519
• 摩尔折射率: 137.7531 cm^3
• 极化性: 53.495975 Å^3
• 极化表面积: 76.2 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: 5
• 质子供体: 1
• Log P: 1.16
• LOG S: -3.29
• 极化表面积: 76.2 Å^2
• 可自由旋转的化学键: 7