5-[1-(2,2-diphenylacetyl)piperidin-4-yl]-5-methyl-3-(pyridin-4-ylmethyl)imidazolidine-2,4-dione

• ChemBase编号: 315835
• 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)C(c2ccccc2)c2ccccc2)CC1)C)Cc1ccncc1
• Canonical SMILES: O=C1NC(C(=O)N1Cc1ccncc1)(C)C1CCN(CC1)C(=O)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C29H30N4O3/c1-29(27(35)33(28(36)31-29)20-21-12-16-30-17-13-21)24-14-18-32(19-15-24)26(34)25(22-8-4-2-5-9-22)23-10-6-3-7-11-23/h2-13,16-17,24-25H,14-15,18-20H2,1H3,(H,31,36)
• InChIKey: ROCAPWDQTPKDEG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.298082
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.040972
• LogD (pH = 7.4): 3.1487386
• Log P: 3.1504097
• 摩尔折射率: 136.7888 cm^3
• 极化性: 52.876057 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: 3.98
• LOG S: -6.28
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 6