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

• ChemBase编号: 512354
• 分子式: C26H26N4O4S
• 平均质量: 490.57404
• 单一同位素质量: 490.16747633
• SMILES: N1(C(=O)C(NC1=O)(c1cnccc1)C1CCN(C(=O)c2c(OC)cccc2)CC1)Cc1cscc1
• Canonical SMILES: COc1ccccc1C(=O)N1CCC(CC1)C1(NC(=O)N(C1=O)Cc1ccsc1)c1cccnc1
• InChI: InChI=1S/C26H26N4O4S/c1-34-22-7-3-2-6-21(22)23(31)29-12-8-19(9-13-29)26(20-5-4-11-27-15-20)24(32)30(25(33)28-26)16-18-10-14-35-17-18/h2-7,10-11,14-15,17,19H,8-9,12-13,16H2,1H3,(H,28,33)
• InChIKey: NOLCSSBDGBHRQO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.422307
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4266229
• LogD (pH = 7.4): 2.4826992
• Log P: 2.48389
• 摩尔折射率: 131.5009 cm^3
• 极化性: 50.19083 Å^3
• 极化表面积: 91.84 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: 5
• 质子供体: 1
• Log P: 1.72
• LOG S: -6.11
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 5