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

• ChemBase编号: 328865
• 分子式: C27H28N4O3S
• 平均质量: 488.60122
• 单一同位素质量: 488.18821178
• SMILES: N1(C(=O)C(NC1=O)(c1cnccc1)C1CCN(C(=O)c2c(c(ccc2)C)C)CC1)Cc1cscc1
• Canonical SMILES: O=C1NC(C(=O)N1Cc1cscc1)(C1CCN(CC1)C(=O)c1cccc(c1C)C)c1cccnc1
• InChI: InChI=1S/C27H28N4O3S/c1-18-5-3-7-23(19(18)2)24(32)30-12-8-21(9-13-30)27(22-6-4-11-28-15-22)25(33)31(26(34)29-27)16-20-10-14-35-17-20/h3-7,10-11,14-15,17,21H,8-9,12-13,16H2,1-2H3,(H,29,34)
• InChIKey: OMEZHANTGNZZBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(2,3-dimethylbenzoyl)piperidin-4-yl]-5-(pyridin-3-yl)-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-[1-(2,3-dimethylbenzoyl)piperidin-4-yl]-5-(pyridin-3-yl)-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione
• 别名: 5-[1-(2,3-dimethylbenzoyl)-4-piperidinyl]-5-(3-pyridinyl)-3-(3-thienylmethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.62258
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6111388
• LogD (pH = 7.4): 3.667364
• Log P: 3.668404
• 摩尔折射率: 135.1201 cm^3
• 极化性: 51.175495 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.45
• LOG S: -6.95
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 5