5-[(3-fluorophenyl)methyl]-3-(2-methoxyethyl)-5-[1-(2-methylbutyl)piperidin-4-yl]imidazolidine-2,4-dione

• ChemBase编号: 326041
• 分子式: C23H34FN3O3
• 平均质量: 419.5327632
• 单一同位素质量: 419.25842018
• SMILES: N1(C(=O)NC(C1=O)(Cc1cc(F)ccc1)C1CCN(CC1)CC(CC)C)CCOC
• Canonical SMILES: COCCN1C(=O)NC(C1=O)(Cc1cccc(c1)F)C1CCN(CC1)CC(CC)C
• InChI: InChI=1S/C23H34FN3O3/c1-4-17(2)16-26-10-8-19(9-11-26)23(15-18-6-5-7-20(24)14-18)21(28)27(12-13-30-3)22(29)25-23/h5-7,14,17,19H,4,8-13,15-16H2,1-3H3,(H,25,29)
• InChIKey: VWDUATMGIIWBQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3-fluorophenyl)methyl]-3-(2-methoxyethyl)-5-[1-(2-methylbutyl)piperidin-4-yl]imidazolidine-2,4-dione
• IUPAC传统名: 5-[(3-fluorophenyl)methyl]-3-(2-methoxyethyl)-5-[1-(2-methylbutyl)piperidin-4-yl]imidazolidine-2,4-dione
• 别名: 5-(3-fluorobenzyl)-3-(2-methoxyethyl)-5-[1-(2-methylbutyl)-4-piperidinyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.128541
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.07445356
• LogD (pH = 7.4): 1.0774862
• Log P: 3.1341212
• 摩尔折射率: 114.8946 cm^3
• 极化性: 44.487907 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.7
• LOG S: -4.19
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7