5-{1-[(2E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl}-3-(oxolan-2-ylmethyl)-5-propylimidazolidine-2,4-dione

• ChemBase编号: 434309
• 分子式: C25H31F2N3O4
• 平均质量: 475.5281464
• 单一同位素质量: 475.22826293
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)/C=C/c2cc(cc(c2)F)F)CC1)CCC)CC1OCCC1
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CC1CCCO1)C1CCN(CC1)C(=O)/C=C/c1cc(F)cc(c1)F
• InChI: InChI=1S/C25H31F2N3O4/c1-2-9-25(23(32)30(24(33)28-25)16-21-4-3-12-34-21)18-7-10-29(11-8-18)22(31)6-5-17-13-19(26)15-20(27)14-17/h5-6,13-15,18,21H,2-4,7-12,16H2,1H3,(H,28,33)/b6-5+
• InChIKey: OKKXTWXAWMFZPW-AATRIKPKSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(2E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl}-3-(oxolan-2-ylmethyl)-5-propylimidazolidine-2,4-dione
• IUPAC传统名: 5-{1-[(2E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl}-3-(oxolan-2-ylmethyl)-5-propylimidazolidine-2,4-dione
• 别名: 5-{1-[(2E)-3-(3,5-difluorophenyl)-2-propenoyl]-4-piperidinyl}-5-propyl-3-(tetrahydro-2-furanylmethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.402335
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1629937
• LogD (pH = 7.4): 3.1629522
• Log P: 3.1629949
• 摩尔折射率: 123.1704 cm^3
• 极化性: 46.724045 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.71
• LOG S: -6.79
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5