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

• ChemBase编号: 761144
• 分子式: C27H30N4O4
• 平均质量: 474.5515
• 单一同位素质量: 474.22670546
• SMILES: N1(C(=O)C(NC1=O)(c1ncccc1)C1CCN(C(=O)/C=C/c2ccccc2)CC1)CC1OCCC1
• Canonical SMILES: O=C(N1CCC(CC1)C1(NC(=O)N(C1=O)CC1CCCO1)c1ccccn1)/C=C/c1ccccc1
• InChI: InChI=1S/C27H30N4O4/c32-24(12-11-20-7-2-1-3-8-20)30-16-13-21(14-17-30)27(23-10-4-5-15-28-23)25(33)31(26(34)29-27)19-22-9-6-18-35-22/h1-5,7-8,10-12,15,21-22H,6,9,13-14,16-19H2,(H,29,34)/b12-11+
• InChIKey: QTNIEESGAXGHPE-VAWYXSNFSA-N

名称和登记号

名称

• IUPAC标准名: 3-(oxolan-2-ylmethyl)-5-{1-[(2E)-3-phenylprop-2-enoyl]piperidin-4-yl}-5-(pyridin-2-yl)imidazolidine-2,4-dione
• IUPAC传统名: 3-(oxolan-2-ylmethyl)-5-{1-[(2E)-3-phenylprop-2-enoyl]piperidin-4-yl}-5-(pyridin-2-yl)imidazolidine-2,4-dione
• 别名: 5-{1-[(2E)-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: 10.564122
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4400058
• LogD (pH = 7.4): 2.4459684
• Log P: 2.446343
• 摩尔折射率: 130.9477 cm^3
• 极化性: 50.460144 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: 1.1
• LOG S: -6.45
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 6