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

• ChemBase编号: 506413
• 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)Cc2c(C)cccc2)CC1)Cc1cscc1
• Canonical SMILES: O=C(N1CCC(CC1)C1(NC(=O)N(C1=O)Cc1ccsc1)c1cccnc1)Cc1ccccc1C
• InChI: InChI=1S/C27H28N4O3S/c1-19-5-2-3-6-21(19)15-24(32)30-12-8-22(9-13-30)27(23-7-4-11-28-16-23)25(33)31(26(34)29-27)17-20-10-14-35-18-20/h2-7,10-11,14,16,18,22H,8-9,12-13,15,17H2,1H3,(H,29,34)
• InChIKey: HMTSIXGSJGFKAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.642978
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0778832
• LogD (pH = 7.4): 3.1341197
• Log P: 3.135148
• 摩尔折射率: 134.1303 cm^3
• 极化性: 51.463207 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: 3.87
• LOG S: -6.29
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 6