5-{1-[(2Z)-2-fluoro-3-phenylprop-2-enoyl]piperidin-4-yl}-5-(3-methylbutyl)-3-(pyridin-2-ylmethyl)imidazolidine-2,4-dione

• ChemBase编号: 687743
• 分子式: C28H33FN4O3
• 平均质量: 492.5850232
• 单一同位素质量: 492.25366916
• SMILES: N1(C(=O)NC(C1=O)(CCC(C)C)C1CCN(C(=O)/C(=C/c2ccccc2)/F)CC1)Cc1ncccc1
• Canonical SMILES: CC(CCC1(NC(=O)N(C1=O)Cc1ccccn1)C1CCN(CC1)C(=O)/C(=C/c1ccccc1)/F)C
• InChI: InChI=1S/C28H33FN4O3/c1-20(2)11-14-28(26(35)33(27(36)31-28)19-23-10-6-7-15-30-23)22-12-16-32(17-13-22)25(34)24(29)18-21-8-4-3-5-9-21/h3-10,15,18,20,22H,11-14,16-17,19H2,1-2H3,(H,31,36)/b24-18-
• InChIKey: IJMSWUIGQLXMKO-MOHJPFBDSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(2Z)-2-fluoro-3-phenylprop-2-enoyl]piperidin-4-yl}-5-(3-methylbutyl)-3-(pyridin-2-ylmethyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-{1-[(2Z)-2-fluoro-3-phenylprop-2-enoyl]piperidin-4-yl}-5-(3-methylbutyl)-3-(pyridin-2-ylmethyl)imidazolidine-2,4-dione
• 别名: 5-{1-[(2Z)-2-fluoro-3-phenyl-2-propenoyl]-4-piperidinyl}-5-(3-methylbutyl)-3-(2-pyridinylmethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.89306
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6893857
• LogD (pH = 7.4): 3.7061143
• Log P: 3.706472
• 摩尔折射率: 135.7689 cm^3
• 极化性: 52.032646 Å^3
• 极化表面积: 82.61 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: 4.55
• LOG S: -7.11
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 7