5-{1-[(2E)-3-(2-fluorophenyl)prop-2-enoyl]piperidin-4-yl}-5-(3-methylbutyl)-3-(pyridin-2-ylmethyl)imidazolidine-2,4-dione

• ChemBase编号: 326288
• 分子式: C28H33FN4O3
• 平均质量: 492.5850232
• 单一同位素质量: 492.25366916
• SMILES: N1(C(=O)NC(C1=O)(CCC(C)C)C1CCN(C(=O)/C=C/c2c(F)cccc2)CC1)Cc1ncccc1
• Canonical SMILES: CC(CCC1(NC(=O)N(C1=O)Cc1ccccn1)C1CCN(CC1)C(=O)/C=C/c1ccccc1F)C
• InChI: InChI=1S/C28H33FN4O3/c1-20(2)12-15-28(26(35)33(27(36)31-28)19-23-8-5-6-16-30-23)22-13-17-32(18-14-22)25(34)11-10-21-7-3-4-9-24(21)29/h3-11,16,20,22H,12-15,17-19H2,1-2H3,(H,31,36)/b11-10+
• InChIKey: IEFTZIKCXXYRDG-ZHACJKMWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.268049
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9044783
• LogD (pH = 7.4): 3.9212863
• Log P: 3.9215643
• 摩尔折射率: 135.7824 cm^3
• 极化性: 51.999847 Å^3
• 极化表面积: 82.61 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: 4
• 质子供体: 1
• Log P: 3.94
• LOG S: -7.47
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 7