3-[2-(dimethylamino)ethyl]-5-{1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]piperidin-4-yl}-5-(3-methylbutyl)imidazolidine-2,4-dione

• ChemBase编号: 593123
• 分子式: C27H42N4O3
• 平均质量: 470.64738
• 单一同位素质量: 470.32569122
• SMILES: N1(C(=O)NC(C1=O)(CCC(C)C)C1CCN(CC1)C/C=C/c1c(OC)cccc1)CCN(C)C
• Canonical SMILES: COc1ccccc1/C=C/CN1CCC(CC1)C1(CCC(C)C)NC(=O)N(C1=O)CCN(C)C
• InChI: InChI=1S/C27H42N4O3/c1-21(2)12-15-27(25(32)31(26(33)28-27)20-19-29(3)4)23-13-17-30(18-14-23)16-8-10-22-9-6-7-11-24(22)34-5/h6-11,21,23H,12-20H2,1-5H3,(H,28,33)/b10-8+
• InChIKey: SGBZKTAUYPKPHQ-CSKARUKUSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(dimethylamino)ethyl]-5-{1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]piperidin-4-yl}-5-(3-methylbutyl)imidazolidine-2,4-dione
• IUPAC传统名: 3-[2-(dimethylamino)ethyl]-5-{1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]piperidin-4-yl}-5-(3-methylbutyl)imidazolidine-2,4-dione
• 别名: 3-[2-(dimethylamino)ethyl]-5-{1-[(2E)-3-(2-methoxyphenyl)-2-propen-1-yl]-4-piperidinyl}-5-(3-methylbutyl)-2,4-imidazolidinedione

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5963401
• LogD (pH = 7.4): 1.9186133
• Log P: 3.7996256
• 摩尔折射率: 138.3586 cm^3
• 极化性: 53.525124 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true
• Acid pKa: 11.804982

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.63
• LOG S: -4.67
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 8