5-[1-(2,6-dimethylhept-5-en-1-yl)piperidin-4-yl]-5-propyl-3-[2-(pyridin-2-yl)ethyl]imidazolidine-2,4-dione

• ChemBase编号: 464002
• 分子式: C27H42N4O2
• 平均质量: 454.64798
• 单一同位素质量: 454.3307766
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(CC1)CC(CCC=C(C)C)C)CCC)CCc1ncccc1
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CCc1ccccn1)C1CCN(CC1)CC(CCC=C(C)C)C
• InChI: InChI=1S/C27H42N4O2/c1-5-15-27(23-12-17-30(18-13-23)20-22(4)10-8-9-21(2)3)25(32)31(26(33)29-27)19-14-24-11-6-7-16-28-24/h6-7,9,11,16,22-23H,5,8,10,12-15,17-20H2,1-4H3,(H,29,33)
• InChIKey: OSSHIFXNQLXSIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(2,6-dimethylhept-5-en-1-yl)piperidin-4-yl]-5-propyl-3-[2-(pyridin-2-yl)ethyl]imidazolidine-2,4-dione
• IUPAC传统名: 5-[1-(2,6-dimethylhept-5-en-1-yl)piperidin-4-yl]-5-propyl-3-[2-(pyridin-2-yl)ethyl]imidazolidine-2,4-dione
• 别名: 5-[1-(2,6-dimethyl-5-hepten-1-yl)-4-piperidinyl]-5-propyl-3-[2-(2-pyridinyl)ethyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.684625
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1298447
• LogD (pH = 7.4): 2.2907078
• Log P: 4.4946685
• 摩尔折射率: 133.9752 cm^3
• 极化性: 52.191883 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.85
• LOG S: -6.7
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 9