3-cyclopentyl-5-[(3-methoxyphenyl)methyl]-5-[1-(1,3-thiazol-2-ylmethyl)piperidin-4-yl]imidazolidine-2,4-dione

• ChemBase编号: 376476
• 分子式: C25H32N4O3S
• 平均质量: 468.61158
• 单一同位素质量: 468.2195119
• SMILES: N1(C(=O)NC(C1=O)(Cc1cc(OC)ccc1)C1CCN(Cc2nccs2)CC1)C1CCCC1
• Canonical SMILES: COc1cccc(c1)CC1(NC(=O)N(C1=O)C1CCCC1)C1CCN(CC1)Cc1nccs1
• InChI: InChI=1S/C25H32N4O3S/c1-32-21-8-4-5-18(15-21)16-25(23(30)29(24(31)27-25)20-6-2-3-7-20)19-9-12-28(13-10-19)17-22-26-11-14-33-22/h4-5,8,11,14-15,19-20H,2-3,6-7,9-10,12-13,16-17H2,1H3,(H,27,31)
• InChIKey: UEFDECJQVVRVLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopentyl-5-[(3-methoxyphenyl)methyl]-5-[1-(1,3-thiazol-2-ylmethyl)piperidin-4-yl]imidazolidine-2,4-dione
• IUPAC传统名: 3-cyclopentyl-5-[(3-methoxyphenyl)methyl]-5-[1-(1,3-thiazol-2-ylmethyl)piperidin-4-yl]imidazolidine-2,4-dione
• 别名: 3-cyclopentyl-5-(3-methoxybenzyl)-5-[1-(1,3-thiazol-2-ylmethyl)-4-piperidinyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.140216
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5850015
• LogD (pH = 7.4): 3.0300682
• Log P: 3.215374
• 摩尔折射率: 127.3139 cm^3
• 极化性: 49.61393 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.88
• LOG S: -4.46
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 6