5-ethyl-5-{1-[4-(morpholin-4-yl)benzoyl]piperidin-4-yl}-3-(pyridin-2-ylmethyl)imidazolidine-2,4-dione

• ChemBase编号: 460900
• 分子式: C27H33N5O4
• 平均质量: 491.58202
• 单一同位素质量: 491.25325456
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2ccc(N3CCOCC3)cc2)CC1)CC)Cc1ncccc1
• Canonical SMILES: CCC1(NC(=O)N(C1=O)Cc1ccccn1)C1CCN(CC1)C(=O)c1ccc(cc1)N1CCOCC1
• InChI: InChI=1S/C27H33N5O4/c1-2-27(25(34)32(26(35)29-27)19-22-5-3-4-12-28-22)21-10-13-31(14-11-21)24(33)20-6-8-23(9-7-20)30-15-17-36-18-16-30/h3-9,12,21H,2,10-11,13-19H2,1H3,(H,29,35)
• InChIKey: ZHZNMCPWBICPHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-5-{1-[4-(morpholin-4-yl)benzoyl]piperidin-4-yl}-3-(pyridin-2-ylmethyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-ethyl-5-{1-[4-(morpholin-4-yl)benzoyl]piperidin-4-yl}-3-(pyridin-2-ylmethyl)imidazolidine-2,4-dione
• 别名: 5-ethyl-5-{1-[4-(4-morpholinyl)benzoyl]-4-piperidinyl}-3-(2-pyridinylmethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.213365
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9699051
• LogD (pH = 7.4): 1.9867061
• Log P: 1.9869918
• 摩尔折射率: 135.5728 cm^3
• 极化性: 51.569157 Å^3
• 极化表面积: 95.08 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: 1.38
• LOG S: -5.54
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 5