5-benzyl-5-[1-(3-methylfuran-2-carbonyl)piperidin-4-yl]-3-(pyridin-3-ylmethyl)imidazolidine-2,4-dione

• ChemBase编号: 668968
• 分子式: C27H28N4O4
• 平均质量: 472.53562
• 单一同位素质量: 472.2110554
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2c(cco2)C)CC1)Cc1ccccc1)Cc1cnccc1
• Canonical SMILES: O=C1NC(C(=O)N1Cc1cccnc1)(Cc1ccccc1)C1CCN(CC1)C(=O)c1occc1C
• InChI: InChI=1S/C27H28N4O4/c1-19-11-15-35-23(19)24(32)30-13-9-22(10-14-30)27(16-20-6-3-2-4-7-20)25(33)31(26(34)29-27)18-21-8-5-12-28-17-21/h2-8,11-12,15,17,22H,9-10,13-14,16,18H2,1H3,(H,29,34)
• InChIKey: KFWZRIXSHAUTGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-benzyl-5-[1-(3-methylfuran-2-carbonyl)piperidin-4-yl]-3-(pyridin-3-ylmethyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-benzyl-5-[1-(3-methylfuran-2-carbonyl)piperidin-4-yl]-3-(pyridin-3-ylmethyl)imidazolidine-2,4-dione
• 别名: 5-benzyl-5-[1-(3-methyl-2-furoyl)-4-piperidinyl]-3-(3-pyridinylmethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.954594
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6517146
• LogD (pH = 7.4): 2.7223272
• Log P: 2.7234485
• 摩尔折射率: 130.119 cm^3
• 极化性: 49.480194 Å^3
• 极化表面积: 95.75 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: 1.81
• LOG S: -4.98
• 极化表面积: 95.75 Å^2
• 可自由旋转的化学键: 6