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

• ChemBase编号: 488365
• 分子式: C23H32N4O3
• 平均质量: 412.52518
• 单一同位素质量: 412.2474409
• SMILES: N1(C(=O)C(NC1=O)(c1ncccc1)C1CCN(C/C(=C/C)/C)CC1)CC1OCCC1
• Canonical SMILES: C/C=C(/CN1CCC(CC1)C1(NC(=O)N(C1=O)CC1CCCO1)c1ccccn1)\C
• InChI: InChI=1S/C23H32N4O3/c1-3-17(2)15-26-12-9-18(10-13-26)23(20-8-4-5-11-24-20)21(28)27(22(29)25-23)16-19-7-6-14-30-19/h3-5,8,11,18-19H,6-7,9-10,12-16H2,1-2H3,(H,25,29)/b17-3+
• InChIKey: MFXMSMAHIGEVND-IJUHEHPCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.874654
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.698244
• LogD (pH = 7.4): 1.04709
• Log P: 2.221263
• 摩尔折射率: 115.3785 cm^3
• 极化性: 44.787945 Å^3
• 极化表面积: 74.77 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: 1.29
• LOG S: -4.43
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 6