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

• ChemBase编号: 355742
• 分子式: C27H30N4O3S
• 平均质量: 490.6171
• 单一同位素质量: 490.20386184
• SMILES: N1(C(=O)C(NC1=O)(c1ncccc1)C1CCN(Cc2cc(OC)ccc2)CC1)CCc1sccc1
• Canonical SMILES: COc1cccc(c1)CN1CCC(CC1)C1(NC(=O)N(C1=O)CCc1cccs1)c1ccccn1
• InChI: InChI=1S/C27H30N4O3S/c1-34-22-7-4-6-20(18-22)19-30-14-10-21(11-15-30)27(24-9-2-3-13-28-24)25(32)31(26(33)29-27)16-12-23-8-5-17-35-23/h2-9,13,17-18,21H,10-12,14-16,19H2,1H3,(H,29,33)
• InChIKey: VXSREWYVSJGMSS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.536298
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2595639
• LogD (pH = 7.4): 3.0366485
• Log P: 3.9342453
• 摩尔折射率: 135.4493 cm^3
• 极化性: 52.527744 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: 3.07
• LOG S: -5.69
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 7