5-methyl-5-{1-[2-(4-phenylphenyl)acetyl]piperidin-4-yl}-3-(pyridin-4-ylmethyl)imidazolidine-2,4-dione

• ChemBase编号: 342155
• 分子式: C29H30N4O3
• 平均质量: 482.5735
• 单一同位素质量: 482.23179084
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)Cc2ccc(c3ccccc3)cc2)CC1)C)Cc1ccncc1
• Canonical SMILES: O=C(N1CCC(CC1)C1(C)NC(=O)N(C1=O)Cc1ccncc1)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C29H30N4O3/c1-29(27(35)33(28(36)31-29)20-22-11-15-30-16-12-22)25-13-17-32(18-14-25)26(34)19-21-7-9-24(10-8-21)23-5-3-2-4-6-23/h2-12,15-16,25H,13-14,17-20H2,1H3,(H,31,36)
• InChIKey: ZVRXPSAGDJRDFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-5-{1-[2-(4-phenylphenyl)acetyl]piperidin-4-yl}-3-(pyridin-4-ylmethyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-methyl-5-{1-[2-(4-phenylphenyl)acetyl]piperidin-4-yl}-3-(pyridin-4-ylmethyl)imidazolidine-2,4-dione
• 别名: 5-[1-(4-biphenylylacetyl)-4-piperidinyl]-5-methyl-3-(4-pyridinylmethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.280498
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.011407
• LogD (pH = 7.4): 3.1191714
• Log P: 3.1208448
• 摩尔折射率: 137.2555 cm^3
• 极化性: 54.233303 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.52
• LOG S: -6.66
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 6