5-[1-(cyclohex-1-ene-1-carbonyl)piperidin-4-yl]-3-[3-(dimethylamino)propyl]-5-[(3-fluorophenyl)methyl]imidazolidine-2,4-dione

• ChemBase编号: 565776
• 分子式: C27H37FN4O3
• 平均质量: 484.6060832
• 单一同位素质量: 484.28496928
• SMILES: N1(C(=O)NC(C1=O)(Cc1cc(F)ccc1)C1CCN(C(=O)C2=CCCCC2)CC1)CCCN(C)C
• Canonical SMILES: CN(CCCN1C(=O)NC(C1=O)(Cc1cccc(c1)F)C1CCN(CC1)C(=O)C1=CCCCC1)C
• InChI: InChI=1S/C27H37FN4O3/c1-30(2)14-7-15-32-25(34)27(29-26(32)35,19-20-8-6-11-23(28)18-20)22-12-16-31(17-13-22)24(33)21-9-4-3-5-10-21/h6,8-9,11,18,22H,3-5,7,10,12-17,19H2,1-2H3,(H,29,35)
• InChIKey: PUQILRYABMTYPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(cyclohex-1-ene-1-carbonyl)piperidin-4-yl]-3-[3-(dimethylamino)propyl]-5-[(3-fluorophenyl)methyl]imidazolidine-2,4-dione
• IUPAC传统名: 5-[1-(cyclohex-1-ene-1-carbonyl)piperidin-4-yl]-3-[3-(dimethylamino)propyl]-5-[(3-fluorophenyl)methyl]imidazolidine-2,4-dione
• 别名: 5-[1-(1-cyclohexen-1-ylcarbonyl)-4-piperidinyl]-3-[3-(dimethylamino)propyl]-5-(3-fluorobenzyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.068104
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3494777
• LogD (pH = 7.4): 1.0822929
• Log P: 2.8569372
• 摩尔折射率: 134.7397 cm^3
• 极化性: 51.400177 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: 2.89
• LOG S: -5.45
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 7