3-[3-(dimethylamino)propyl]-5-[1-(2-fluorobenzoyl)piperidin-4-yl]-5-[(2-methylphenyl)methyl]imidazolidine-2,4-dione

• ChemBase编号: 324990
• 分子式: C28H35FN4O3
• 平均质量: 494.6009032
• 单一同位素质量: 494.26931922
• SMILES: N1(C(=O)NC(C1=O)(Cc1c(C)cccc1)C1CCN(C(=O)c2c(F)cccc2)CC1)CCCN(C)C
• Canonical SMILES: CN(CCCN1C(=O)NC(C1=O)(Cc1ccccc1C)C1CCN(CC1)C(=O)c1ccccc1F)C
• InChI: InChI=1S/C28H35FN4O3/c1-20-9-4-5-10-21(20)19-28(26(35)33(27(36)30-28)16-8-15-31(2)3)22-13-17-32(18-14-22)25(34)23-11-6-7-12-24(23)29/h4-7,9-12,22H,8,13-19H2,1-3H3,(H,30,36)
• InChIKey: MYYUKSYQRAOJMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(dimethylamino)propyl]-5-[1-(2-fluorobenzoyl)piperidin-4-yl]-5-[(2-methylphenyl)methyl]imidazolidine-2,4-dione
• IUPAC传统名: 3-[3-(dimethylamino)propyl]-5-[1-(2-fluorobenzoyl)piperidin-4-yl]-5-[(2-methylphenyl)methyl]imidazolidine-2,4-dione
• 别名: 3-[3-(dimethylamino)propyl]-5-[1-(2-fluorobenzoyl)-4-piperidinyl]-5-(2-methylbenzyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.997533
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.054232813
• LogD (pH = 7.4): 1.485984
• Log P: 3.254121
• 摩尔折射率: 138.3733 cm^3
• 极化性: 52.457832 Å^3
• 极化表面积: 72.96 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: 4
• 质子供体: 1
• Log P: 2.38
• LOG S: -5.58
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 7