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

• ChemBase编号: 460810
• 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/c2ccc(F)cc2)CC1)CC1OCCC1
• Canonical SMILES: Fc1ccc(cc1)/C=C/C(=O)N1CCC(CC1)C1(NC(=O)N(C1=O)CC1CCCO1)c1ccccn1
• InChI: InChI=1S/C27H29FN4O4/c28-21-9-6-19(7-10-21)8-11-24(33)31-15-12-20(13-16-31)27(23-5-1-2-14-29-23)25(34)32(26(35)30-27)18-22-4-3-17-36-22/h1-2,5-11,14,20,22H,3-4,12-13,15-18H2,(H,30,35)/b11-8+
• InChIKey: OVTMXOKEWGXWCN-DHZHZOJOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.540708
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5827074
• LogD (pH = 7.4): 2.588654
• Log P: 2.589045
• 摩尔折射率: 131.1641 cm^3
• 极化性: 50.15771 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: 1.25
• LOG S: -6.81
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 6