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

• ChemBase编号: 423073
• 分子式: C26H35N3O5
• 平均质量: 469.5732
• 单一同位素质量: 469.25767124
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)/C=C/c2ccc(cc2)OC)CC1)CCC)CC1OCCC1
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CC1CCCO1)C1CCN(CC1)C(=O)/C=C/c1ccc(cc1)OC
• InChI: InChI=1S/C26H35N3O5/c1-3-14-26(24(31)29(25(32)27-26)18-22-5-4-17-34-22)20-12-15-28(16-13-20)23(30)11-8-19-6-9-21(33-2)10-7-19/h6-11,20,22H,3-5,12-18H2,1-2H3,(H,27,32)/b11-8+
• InChIKey: MXAMQUAGZGJKEY-DHZHZOJOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.500668
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7199187
• LogD (pH = 7.4): 2.7198858
• Log P: 2.7199197
• 摩尔折射率: 129.2008 cm^3
• 极化性: 49.821926 Å^3
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.34
• LOG S: -5.9
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 5