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

• ChemBase编号: 466486
• 分子式: C25H27ClFN3O4
• 平均质量: 487.9509832
• 单一同位素质量: 487.16741226
• SMILES: N1(C(=O)NC(C1=O)(Cc1cc(F)ccc1)C1CCN(C(=O)c2cc(Cl)ccc2)CC1)CCOC
• Canonical SMILES: COCCN1C(=O)NC(C1=O)(Cc1cccc(c1)F)C1CCN(CC1)C(=O)c1cccc(c1)Cl
• InChI: InChI=1S/C25H27ClFN3O4/c1-34-13-12-30-23(32)25(28-24(30)33,16-17-4-2-7-21(27)14-17)19-8-10-29(11-9-19)22(31)18-5-3-6-20(26)15-18/h2-7,14-15,19H,8-13,16H2,1H3,(H,28,33)
• InChIKey: UBUNBYIDYIAJEA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.414323
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3427455
• LogD (pH = 7.4): 3.3423357
• Log P: 3.3427508
• 摩尔折射率: 126.2959 cm^3
• 极化性: 48.129665 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.92
• LOG S: -6.17
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6