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

• ChemBase编号: 478023
• 分子式: C24H32N4O3S
• 平均质量: 456.60088
• 单一同位素质量: 456.2195119
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2cc(OC)ccc2)CC1)CC)CCc1c(ncs1)C
• Canonical SMILES: CCC1(NC(=O)N(C1=O)CCc1scnc1C)C1CCN(CC1)Cc1cccc(c1)OC
• InChI: InChI=1S/C24H32N4O3S/c1-4-24(22(29)28(23(30)26-24)13-10-21-17(2)25-16-32-21)19-8-11-27(12-9-19)15-18-6-5-7-20(14-18)31-3/h5-7,14,16,19H,4,8-13,15H2,1-3H3,(H,26,30)
• InChIKey: AVPSDCHIWRRSRQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.23949
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.11656824
• LogD (pH = 7.4): 1.878842
• Log P: 2.9306457
• 摩尔折射率: 125.3323 cm^3
• 极化性: 48.413883 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.0
• LOG S: -4.64
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 6