5-{1-[(2E)-3-(2-chlorophenyl)prop-2-enoyl]piperidin-4-yl}-5-methyl-3-[2-(morpholin-4-yl)ethyl]imidazolidine-2,4-dione

• ChemBase编号: 511517
• 分子式: C24H31ClN4O4
• 平均质量: 474.98034
• 单一同位素质量: 474.20338317
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)/C=C/c2c(Cl)cccc2)CC1)C)CCN1CCOCC1
• Canonical SMILES: O=C(N1CCC(CC1)C1(C)NC(=O)N(C1=O)CCN1CCOCC1)/C=C/c1ccccc1Cl
• InChI: InChI=1S/C24H31ClN4O4/c1-24(22(31)29(23(32)26-24)13-12-27-14-16-33-17-15-27)19-8-10-28(11-9-19)21(30)7-6-18-4-2-3-5-20(18)25/h2-7,19H,8-17H2,1H3,(H,26,32)/b7-6+
• InChIKey: SWLFSMNXQPOEFN-VOTSOKGWSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(2E)-3-(2-chlorophenyl)prop-2-enoyl]piperidin-4-yl}-5-methyl-3-[2-(morpholin-4-yl)ethyl]imidazolidine-2,4-dione
• IUPAC传统名: 5-{1-[(2E)-3-(2-chlorophenyl)prop-2-enoyl]piperidin-4-yl}-5-methyl-3-[2-(morpholin-4-yl)ethyl]imidazolidine-2,4-dione
• 别名: 5-{1-[(2E)-3-(2-chlorophenyl)-2-propenoyl]-4-piperidinyl}-5-methyl-3-[2-(4-morpholinyl)ethyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.47426
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1994499
• LogD (pH = 7.4): 1.8748386
• Log P: 1.8960997
• 摩尔折射率: 127.2563 cm^3
• 极化性: 48.883556 Å^3
• 极化表面积: 82.19 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: 1.73
• LOG S: -4.67
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 6