3-(oxolan-2-ylmethyl)-5-{1-[4-(piperidin-1-yl)benzoyl]piperidin-4-yl}-5-propylimidazolidine-2,4-dione

• ChemBase编号: 421831
• 分子式: C28H40N4O4
• 平均质量: 496.6416
• 单一同位素质量: 496.30495578
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2ccc(N3CCCCC3)cc2)CC1)CCC)CC1OCCC1
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CC1CCCO1)C1CCN(CC1)C(=O)c1ccc(cc1)N1CCCCC1
• InChI: InChI=1S/C28H40N4O4/c1-2-14-28(26(34)32(27(35)29-28)20-24-7-6-19-36-24)22-12-17-31(18-13-22)25(33)21-8-10-23(11-9-21)30-15-4-3-5-16-30/h8-11,22,24H,2-7,12-20H2,1H3,(H,29,35)
• InChIKey: NXRFOGIEKQZWPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(oxolan-2-ylmethyl)-5-{1-[4-(piperidin-1-yl)benzoyl]piperidin-4-yl}-5-propylimidazolidine-2,4-dione
• IUPAC传统名: 3-(oxolan-2-ylmethyl)-5-{1-[4-(piperidin-1-yl)benzoyl]piperidin-4-yl}-5-propylimidazolidine-2,4-dione
• 别名: 5-{1-[4-(1-piperidinyl)benzoyl]-4-piperidinyl}-5-propyl-3-(tetrahydro-2-furanylmethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.469195
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3158996
• LogD (pH = 7.4): 3.3305168
• Log P: 3.3307436
• 摩尔折射率: 139.5625 cm^3
• 极化性: 53.187775 Å^3
• 极化表面积: 82.19 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: 4
• 质子供体: 1
• Log P: 2.99
• LOG S: -6.92
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 5