3-[2-(dimethylamino)ethyl]-5-{1-[2-(2-methoxyphenoxy)acetyl]piperidin-4-yl}-5-(3-methylbutyl)imidazolidine-2,4-dione

• ChemBase编号: 431225
• 分子式: C26H40N4O5
• 平均质量: 488.6196
• 单一同位素质量: 488.2998704
• SMILES: N1(C(=O)NC(C1=O)(CCC(C)C)C1CCN(C(=O)COc2c(OC)cccc2)CC1)CCN(C)C
• Canonical SMILES: COc1ccccc1OCC(=O)N1CCC(CC1)C1(CCC(C)C)NC(=O)N(C1=O)CCN(C)C
• InChI: InChI=1S/C26H40N4O5/c1-19(2)10-13-26(24(32)30(25(33)27-26)17-16-28(3)4)20-11-14-29(15-12-20)23(31)18-35-22-9-7-6-8-21(22)34-5/h6-9,19-20H,10-18H2,1-5H3,(H,27,33)
• InChIKey: RZEHHFGHSZEXAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(dimethylamino)ethyl]-5-{1-[2-(2-methoxyphenoxy)acetyl]piperidin-4-yl}-5-(3-methylbutyl)imidazolidine-2,4-dione
• IUPAC传统名: 3-[2-(dimethylamino)ethyl]-5-{1-[2-(2-methoxyphenoxy)acetyl]piperidin-4-yl}-5-(3-methylbutyl)imidazolidine-2,4-dione
• 别名: 3-[2-(dimethylamino)ethyl]-5-{1-[(2-methoxyphenoxy)acetyl]-4-piperidinyl}-5-(3-methylbutyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.486509
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.6847719
• LogD (pH = 7.4): 1.0623891
• Log P: 2.2090347
• 摩尔折射率: 133.6607 cm^3
• 极化性: 52.23409 Å^3
• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.86
• LOG S: -3.65
• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 8