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

• ChemBase编号: 388805
• 分子式: C22H27N3O3S
• 平均质量: 413.53308
• 单一同位素质量: 413.17731274
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2cc(OC)ccc2)CC1)C)Cc1cscc1
• Canonical SMILES: COc1cccc(c1)CN1CCC(CC1)C1(C)NC(=O)N(C1=O)Cc1cscc1
• InChI: InChI=1S/C22H27N3O3S/c1-22(20(26)25(21(27)23-22)14-17-8-11-29-15-17)18-6-9-24(10-7-18)13-16-4-3-5-19(12-16)28-2/h3-5,8,11-12,15,18H,6-7,9-10,13-14H2,1-2H3,(H,23,27)
• InChIKey: WJDUMCJUZMTQJG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.354822
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.13149555
• LogD (pH = 7.4): 1.8883332
• Log P: 2.9773016
• 摩尔折射率: 113.4647 cm^3
• 极化性: 43.84043 Å^3
• 极化表面积: 61.88 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: 3.15
• LOG S: -4.5
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5