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

• ChemBase编号: 419346
• 分子式: C25H23ClN4O3S
• 平均质量: 494.99312
• 单一同位素质量: 494.1179393
• SMILES: N1(C(=O)C(NC1=O)(c1cnccc1)C1CCN(C(=O)c2ccc(cc2)Cl)CC1)Cc1cscc1
• Canonical SMILES: Clc1ccc(cc1)C(=O)N1CCC(CC1)C1(NC(=O)N(C1=O)Cc1cscc1)c1cccnc1
• InChI: InChI=1S/C25H23ClN4O3S/c26-21-5-3-18(4-6-21)22(31)29-11-7-19(8-12-29)25(20-2-1-10-27-14-20)23(32)30(24(33)28-25)15-17-9-13-34-16-17/h1-6,9-10,13-14,16,19H,7-8,11-12,15H2,(H,28,33)
• InChIKey: NCQFXPIHRMZOLN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.499089
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1883397
• LogD (pH = 7.4): 3.244481
• Log P: 3.245606
• 摩尔折射率: 129.8425 cm^3
• 极化性: 49.55896 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.29
• LOG S: -6.9
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 5