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

• ChemBase编号: 439410
• 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/c2cc(F)ccc2)CC1)CC1OCCC1
• Canonical SMILES: Fc1cccc(c1)/C=C/C(=O)N1CCC(CC1)C1(NC(=O)N(C1=O)CC1CCCO1)c1ccccn1
• InChI: InChI=1S/C27H29FN4O4/c28-21-6-3-5-19(17-21)9-10-24(33)31-14-11-20(12-15-31)27(23-8-1-2-13-29-23)25(34)32(26(35)30-27)18-22-7-4-16-36-22/h1-3,5-6,8-10,13,17,20,22H,4,7,11-12,14-16,18H2,(H,30,35)/b10-9+
• InChIKey: CWUCTSYJJNURIE-MDZDMXLPSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(2E)-3-(3-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-(3-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-(3-fluorophenyl)-2-propenoyl]-4-piperidinyl}-5-(2-pyridinyl)-3-(tetrahydro-2-furanylmethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.516306
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5827072
• LogD (pH = 7.4): 2.5886362
• Log P: 2.589045
• 摩尔折射率: 131.1641 cm^3
• 极化性: 50.15829 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