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

• ChemBase编号: 412985
• 分子式: C24H31N3O4S
• 平均质量: 457.58564
• 单一同位素质量: 457.20352749
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2cc(c(cc2)OC)OCC)CC1)C)Cc1cscc1
• Canonical SMILES: CCOc1cc(ccc1OC)CN1CCC(CC1)C1(C)NC(=O)N(C1=O)Cc1cscc1
• InChI: InChI=1S/C24H31N3O4S/c1-4-31-21-13-17(5-6-20(21)30-3)14-26-10-7-19(8-11-26)24(2)22(28)27(23(29)25-24)15-18-9-12-32-16-18/h5-6,9,12-13,16,19H,4,7-8,10-11,14-15H2,1-3H3,(H,25,29)
• InChIKey: YGXVTPKBXUWTPA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.256667
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5675354
• LogD (pH = 7.4): 2.3412764
• Log P: 3.1764383
• 摩尔折射率: 124.6765 cm^3
• 极化性: 48.21105 Å^3
• 极化表面积: 71.11 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: 3.42
• LOG S: -5.08
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5