5-[(2-chlorophenyl)methyl]-3-(2-methoxyethyl)-5-[1-(6-methylpyridine-2-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione

• ChemBase编号: 506866
• 分子式: C25H29ClN4O4
• 平均质量: 484.97516
• 单一同位素质量: 484.18773311
• SMILES: N1(C(=O)NC(C1=O)(Cc1c(Cl)cccc1)C1CCN(C(=O)c2nc(ccc2)C)CC1)CCOC
• Canonical SMILES: COCCN1C(=O)NC(C1=O)(Cc1ccccc1Cl)C1CCN(CC1)C(=O)c1cccc(n1)C
• InChI: InChI=1S/C25H29ClN4O4/c1-17-6-5-9-21(27-17)22(31)29-12-10-19(11-13-29)25(16-18-7-3-4-8-20(18)26)23(32)30(14-15-34-2)24(33)28-25/h3-9,19H,10-16H2,1-2H3,(H,28,33)
• InChIKey: VSSLEPFBBVVNMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2-chlorophenyl)methyl]-3-(2-methoxyethyl)-5-[1-(6-methylpyridine-2-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione
• IUPAC传统名: 5-[(2-chlorophenyl)methyl]-3-(2-methoxyethyl)-5-[1-(6-methylpyridine-2-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione
• 别名: 5-(2-chlorobenzyl)-3-(2-methoxyethyl)-5-{1-[(6-methyl-2-pyridinyl)carbonyl]-4-piperidinyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.532397
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.499505
• LogD (pH = 7.4): 2.4992795
• Log P: 2.499597
• 摩尔折射率: 128.1421 cm^3
• 极化性: 49.30447 Å^3
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.09
• LOG S: -4.94
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 6