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

• ChemBase编号: 393592
• 分子式: C25H30N4O3S
• 平均质量: 466.5957
• 单一同位素质量: 466.20386184
• SMILES: N1(C(=O)C(NC1=O)(c1cnccc1)C1CCN(C(=O)CC2CCCC2)CC1)Cc1cscc1
• Canonical SMILES: O=C(N1CCC(CC1)C1(NC(=O)N(C1=O)Cc1cscc1)c1cccnc1)CC1CCCC1
• InChI: InChI=1S/C25H30N4O3S/c30-22(14-18-4-1-2-5-18)28-11-7-20(8-12-28)25(21-6-3-10-26-15-21)23(31)29(24(32)27-25)16-19-9-13-33-17-19/h3,6,9-10,13,15,17-18,20H,1-2,4-5,7-8,11-12,14,16H2,(H,27,32)
• InChIKey: ASRKRESQYPIWGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.697483
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5876567
• LogD (pH = 7.4): 2.6439226
• Log P: 2.6449218
• 摩尔折射率: 125.5435 cm^3
• 极化性: 48.603703 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: 1.77
• LOG S: -6.04
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 6