3-[3-(dimethylamino)propyl]-5-[(3-fluorophenyl)methyl]-5-[1-(3-methylfuran-2-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione

• ChemBase编号: 458491
• 分子式: C26H33FN4O4
• 平均质量: 484.5630232
• 单一同位素质量: 484.24858378
• SMILES: N1(C(=O)NC(C1=O)(Cc1cc(F)ccc1)C1CCN(C(=O)c2c(cco2)C)CC1)CCCN(C)C
• Canonical SMILES: CN(CCCN1C(=O)NC(C1=O)(Cc1cccc(c1)F)C1CCN(CC1)C(=O)c1occc1C)C
• InChI: InChI=1S/C26H33FN4O4/c1-18-10-15-35-22(18)23(32)30-13-8-20(9-14-30)26(17-19-6-4-7-21(27)16-19)24(33)31(25(34)28-26)12-5-11-29(2)3/h4,6-7,10,15-16,20H,5,8-9,11-14,17H2,1-3H3,(H,28,34)
• InChIKey: ZKYHBHDTJDBOHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(dimethylamino)propyl]-5-[(3-fluorophenyl)methyl]-5-[1-(3-methylfuran-2-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione
• IUPAC传统名: 3-[3-(dimethylamino)propyl]-5-[(3-fluorophenyl)methyl]-5-[1-(3-methylfuran-2-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione
• 别名: 3-[3-(dimethylamino)propyl]-5-(3-fluorobenzyl)-5-[1-(3-methyl-2-furoyl)-4-piperidinyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.721596
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.88550436
• LogD (pH = 7.4): 0.5461344
• Log P: 2.2761059
• 摩尔折射率: 130.7642 cm^3
• 极化性: 49.38189 Å^3
• 极化表面积: 86.1 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: 5
• 质子供体: 1
• Log P: 1.54
• LOG S: -5.04
• 极化表面积: 86.1 Å^2
• 可自由旋转的化学键: 7