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

• ChemBase编号: 372572
• 分子式: C28H31N3O3
• 平均质量: 457.56404
• 单一同位素质量: 457.23654187
• SMILES: N1(C(=O)NC(C1=O)(Cc1cc(OC)ccc1)C1CCN(Cc2cc3c(cc2)cccc3)CC1)C
• Canonical SMILES: COc1cccc(c1)CC1(NC(=O)N(C1=O)C)C1CCN(CC1)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C28H31N3O3/c1-30-26(32)28(29-27(30)33,18-20-6-5-9-25(17-20)34-2)24-12-14-31(15-13-24)19-21-10-11-22-7-3-4-8-23(22)16-21/h3-11,16-17,24H,12-15,18-19H2,1-2H3,(H,29,33)
• InChIKey: SHEVOMVBPPJEAN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.557958
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9527918
• LogD (pH = 7.4): 2.5764983
• Log P: 4.11819
• 摩尔折射率: 132.8155 cm^3
• 极化性: 52.702766 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: 4.33
• LOG S: -5.3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5