3-[(4-fluorophenyl)methyl]-5-[1-(1-methylpiperidine-2-carbonyl)piperidin-4-yl]-5-(pyridin-3-yl)imidazolidine-2,4-dione

• ChemBase编号: 333777
• 分子式: C27H32FN5O3
• 平均质量: 493.5730832
• 单一同位素质量: 493.24891813
• SMILES: N1(C(=O)C(NC1=O)(c1cnccc1)C1CCN(C(=O)C2N(C)CCCC2)CC1)Cc1ccc(F)cc1
• Canonical SMILES: CN1CCCCC1C(=O)N1CCC(CC1)C1(NC(=O)N(C1=O)Cc1ccc(cc1)F)c1cccnc1
• InChI: InChI=1S/C27H32FN5O3/c1-31-14-3-2-6-23(31)24(34)32-15-11-20(12-16-32)27(21-5-4-13-29-17-21)25(35)33(26(36)30-27)18-19-7-9-22(28)10-8-19/h4-5,7-10,13,17,20,23H,2-3,6,11-12,14-16,18H2,1H3,(H,30,36)
• InChIKey: VCKBTWLHZJUHDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-fluorophenyl)methyl]-5-[1-(1-methylpiperidine-2-carbonyl)piperidin-4-yl]-5-(pyridin-3-yl)imidazolidine-2,4-dione
• IUPAC传统名: 3-[(4-fluorophenyl)methyl]-5-[1-(1-methylpiperidine-2-carbonyl)piperidin-4-yl]-5-(pyridin-3-yl)imidazolidine-2,4-dione
• 别名: 3-(4-fluorobenzyl)-5-{1-[(1-methyl-2-piperidinyl)carbonyl]-4-piperidinyl}-5-(3-pyridinyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.333007
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.38868102
• LogD (pH = 7.4): 1.4272479
• Log P: 2.1034677
• 摩尔折射率: 132.7941 cm^3
• 极化性: 51.13911 Å^3
• 极化表面积: 85.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.09
• LOG S: -4.45
• 极化表面积: 85.85 Å^2
• 可自由旋转的化学键: 5