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

• ChemBase编号: 794111
• 分子式: C27H29FN4O4
• 平均质量: 492.5419632
• 单一同位素质量: 492.21728365
• SMILES: N1(C(=O)C(NC1=O)(c1ncccc1)C1CCN(C(=O)/C(=C/c2ccccc2)/F)CC1)CC1OCCC1
• Canonical SMILES: O=C1NC(C(=O)N1CC1CCCO1)(C1CCN(CC1)C(=O)/C(=C/c1ccccc1)/F)c1ccccn1
• InChI: InChI=1S/C27H29FN4O4/c28-22(17-19-7-2-1-3-8-19)24(33)31-14-11-20(12-15-31)27(23-10-4-5-13-29-23)25(34)32(26(35)30-27)18-21-9-6-16-36-21/h1-5,7-8,10,13,17,20-21H,6,9,11-12,14-16,18H2,(H,30,35)/b22-17-
• InChIKey: AACZPRHAFAUXDS-XLNRJJMWSA-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}-3-(oxolan-2-ylmethyl)-5-(pyridin-2-yl)imidazolidine-2,4-dione
• IUPAC传统名: 5-{1-[(2Z)-2-fluoro-3-phenylprop-2-enoyl]piperidin-4-yl}-3-(oxolan-2-ylmethyl)-5-(pyridin-2-yl)imidazolidine-2,4-dione
• 别名: 5-{1-[(2Z)-2-fluoro-3-phenyl-2-propenoyl]-4-piperidinyl}-5-(2-pyridinyl)-3-(tetrahydro-2-furanylmethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.093841
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3676083
• LogD (pH = 7.4): 2.373004
• Log P: 2.3739526
• 摩尔折射率: 131.1506 cm^3
• 极化性: 50.19236 Å^3
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.86
• LOG S: -6.3
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 6