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

• ChemBase编号: 526180
• 分子式: C26H32ClN5O3
• 平均质量: 498.01698
• 单一同位素质量: 497.21936759
• SMILES: N1(C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(C(=O)c2cc(ncc2)Cl)CC1)CCN(C)C
• Canonical SMILES: CN(CCN1C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(CC1)C(=O)c1ccnc(c1)Cl)C
• InChI: InChI=1S/C26H32ClN5O3/c1-30(2)16-17-32-24(34)26(29-25(32)35,12-8-19-6-4-3-5-7-19)21-10-14-31(15-11-21)23(33)20-9-13-28-22(27)18-20/h3-7,9,13,18,21H,8,10-12,14-17H2,1-2H3,(H,29,35)
• InChIKey: XRORYAGROHUJDI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.072331
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.181062
• LogD (pH = 7.4): 1.5660224
• Log P: 2.7127423
• 摩尔折射率: 136.5605 cm^3
• 极化性: 52.083847 Å^3
• 极化表面积: 85.85 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: 1.37
• LOG S: -6.01
• 极化表面积: 85.85 Å^2
• 可自由旋转的化学键: 7