5-[1-(naphthalene-1-carbonyl)piperidin-4-yl]-3-(oxolan-2-ylmethyl)-5-propylimidazolidine-2,4-dione

• ChemBase编号: 368203
• 分子式: C27H33N3O4
• 平均质量: 463.56862
• 单一同位素质量: 463.24710655
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2c3c(ccc2)cccc3)CC1)CCC)CC1OCCC1
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CC1CCCO1)C1CCN(CC1)C(=O)c1cccc2c1cccc2
• InChI: InChI=1S/C27H33N3O4/c1-2-14-27(25(32)30(26(33)28-27)18-21-9-6-17-34-21)20-12-15-29(16-13-20)24(31)23-11-5-8-19-7-3-4-10-22(19)23/h3-5,7-8,10-11,20-21H,2,6,9,12-18H2,1H3,(H,28,33)
• InChIKey: YIHVJTVBFBEZHO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.504569
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3618097
• LogD (pH = 7.4): 3.3617766
• Log P: 3.3618102
• 摩尔折射率: 129.4421 cm^3
• 极化性: 51.052296 Å^3
• 极化表面积: 78.95 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: 4
• 质子供体: 1
• Log P: 2.5
• LOG S: -6.32
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4