3-[2-(4-methoxyphenyl)ethyl]-5-methyl-5-[1-(thiolan-3-yl)piperidin-4-yl]imidazolidine-2,4-dione

• ChemBase编号: 317423
• 分子式: C22H31N3O3S
• 平均质量: 417.56484
• 单一同位素质量: 417.20861287
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(CC1)C1CCSC1)C)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)NC(C1=O)(C)C1CCN(CC1)C1CCSC1
• InChI: InChI=1S/C22H31N3O3S/c1-22(17-8-11-24(12-9-17)18-10-14-29-15-18)20(26)25(21(27)23-22)13-7-16-3-5-19(28-2)6-4-16/h3-6,17-18H,7-15H2,1-2H3,(H,23,27)
• InChIKey: XNXYSORMOBPIHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-methoxyphenyl)ethyl]-5-methyl-5-[1-(thiolan-3-yl)piperidin-4-yl]imidazolidine-2,4-dione
• IUPAC传统名: 3-[2-(4-methoxyphenyl)ethyl]-5-methyl-5-[1-(thiolan-3-yl)piperidin-4-yl]imidazolidine-2,4-dione
• 别名: 3-[2-(4-methoxyphenyl)ethyl]-5-methyl-5-[1-(tetrahydro-3-thienyl)-4-piperidinyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.554082
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.84438294
• LogD (pH = 7.4): 0.7063115
• Log P: 2.3978407
• 摩尔折射率: 116.243 cm^3
• 极化性: 45.292374 Å^3
• 极化表面积: 61.88 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: 2.22
• LOG S: -5.01
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5