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

• ChemBase编号: 327993
• 分子式: C27H40N4O4
• 平均质量: 484.6309
• 单一同位素质量: 484.30495578
• SMILES: N1(C(=O)NC(C1=O)(CCC(C)C)C1CCN(C(=O)/C=C/c2ccc(cc2)OC)CC1)CCN(C)C
• Canonical SMILES: COc1ccc(cc1)/C=C/C(=O)N1CCC(CC1)C1(CCC(C)C)NC(=O)N(C1=O)CCN(C)C
• InChI: InChI=1S/C27H40N4O4/c1-20(2)12-15-27(25(33)31(26(34)28-27)19-18-29(3)4)22-13-16-30(17-14-22)24(32)11-8-21-6-9-23(35-5)10-7-21/h6-11,20,22H,12-19H2,1-5H3,(H,28,34)/b11-8+
• InChIKey: IUQOZSAOCCCLST-DHZHZOJOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.711322
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.15775506
• LogD (pH = 7.4): 1.9049387
• Log P: 3.051563
• 摩尔折射率: 138.1148 cm^3
• 极化性: 53.205997 Å^3
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.77
• LOG S: -5.34
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 7