3-(but-2-yn-1-yl)-5-(3-phenylpropyl)-5-{1-[(2E)-3-(pyridin-2-yl)prop-2-enoyl]piperidin-4-yl}imidazolidine-2,4-dione

• ChemBase编号: 390527
• 分子式: C29H32N4O3
• 平均质量: 484.58938
• 单一同位素质量: 484.2474409
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)/C=C/c2ncccc2)CC1)CCCc1ccccc1)CC#CC
• Canonical SMILES: CC#CCN1C(=O)NC(C1=O)(CCCc1ccccc1)C1CCN(CC1)C(=O)/C=C/c1ccccn1
• InChI: InChI=1S/C29H32N4O3/c1-2-3-20-33-27(35)29(31-28(33)36,18-9-12-23-10-5-4-6-11-23)24-16-21-32(22-17-24)26(34)15-14-25-13-7-8-19-30-25/h4-8,10-11,13-15,19,24H,9,12,16-18,20-22H2,1H3,(H,31,36)/b15-14+
• InChIKey: CCTSULWRYLXPMR-CCEZHUSRSA-N

名称和登记号

名称

• IUPAC标准名: 3-(but-2-yn-1-yl)-5-(3-phenylpropyl)-5-{1-[(2E)-3-(pyridin-2-yl)prop-2-enoyl]piperidin-4-yl}imidazolidine-2,4-dione
• IUPAC传统名: 3-(but-2-yn-1-yl)-5-(3-phenylpropyl)-5-{1-[(2E)-3-(pyridin-2-yl)prop-2-enoyl]piperidin-4-yl}imidazolidine-2,4-dione
• 别名: 3-(2-butyn-1-yl)-5-(3-phenylpropyl)-5-{1-[(2E)-3-(2-pyridinyl)-2-propenoyl]-4-piperidinyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.396085
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.0802145
• LogD (pH = 7.4): 4.1173363
• Log P: 4.1178765
• 摩尔折射率: 139.6559 cm^3
• 极化性: 53.001255 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.75
• LOG S: -7.1
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 9